Crystal structure

ABSTRACT

The invention provides a crystal of pantothenate synthetase (PS). The crystal may be characterized by the three dimensional atomic coordinates of Table 1. The invention also provides the use of such crystals and the Table of coordinates in computer modelling applications, for example in drug discovery.

RELATED APPLICATIONS

[0001] This application is a continuation-in-part of (i) U.S. Ser. No. 09/659,759 filed Sep. 11, 2000, and (ii) of International Application PCT/GB/04067 filed Sep. 11, 2001 which is a continuation-in-part of U.S. Ser. No. 09/659,759. The contents of each of these applications are incorporated herein in their entirety.

FIELD OF THE INVENTION

[0002] The present invention relates to the enzyme pantothenate synthetase, and in particular its crystal structure and the use of this structure in drug discovery.

BACKGROUND OF THE INVENTION

[0003] Pantothenic acid (vitamin B₅) is found in coenzyme A (CoA) and the acyl carrier protein (ACP), both of which are involved in fatty acid metabolism.

[0004] Pantothenic acid can be synthesised by plants and microorganisms but animals are apparently unable to make the vitamin, and require it in their diet. However, all organisms are able to convert pantothenic acid to its metabolically active form, coenzyme A.

[0005] The pathway for the synthesis of pantothenic acid is shown in FIG. 1. It provides a potential target for the treatment of infectious disease, since inhibitors of the pathway should be damaging to bacteria and fungi but not to human or animal subjects infected by bacteria.

[0006] Of specific interest is pantothenate synthetase (D-pantoate: β-alanine ligase (AMP-forming); EC 6.3.2.1). This enzyme catalyses the condensation between β-alanine and pantoic acid, the final steps in pantothenic acid biosynthesis. Inhibitors (whether competitive, non-competitive, uncompetitive or irreversible) of pantothenate synthetase would be of significant technical and commercial interest.

[0007] Purification of pantothenate synthetase (PS) to homogeneity was achieved by Miyatake et al., (J. Biochem., 79, (1976), 673-678). The enzyme was reported to require stoichiometric amounts of ATP as an energy source which is hydrolysed to AMP and inorganic pyrophosphate. The mechanism of the enzymic reaction involves pantoate adenylate as an intermediate.

[0008] However, until now no one has successfully determined the structure of PS. This has prevented PS inhibitors being developed via structure-based drug design methodologies. Knowledge of the structure of PS would significantly assist the rational design of novel therapeutics based on PS inhibitors.

SUMMARY OF THE INVENTION

[0009] The present invention is at least partly based on overcoming several technical hurdles: we have (i) produced PS crystals of suitable quality, including crystals of selenium atom PS derivatives, for performing X-ray diffraction analyses, (ii) collected X-ray diffraction data from the crystals, (iii) determined a high resolution three-dimensional X-ray crystal structure of PS (e.g. a structure having a resolution which is better, that is numerically lower, than 2 Å), and (iv) identified sites on the enzyme which are likely to be involved in the enzymic reaction.

[0010] In general aspects, the present invention is concerned with identifying or obtaining agent compounds (especially inhibitors of PS) for modulating PS activity, and in preferred embodiments identifying or obtaining actual agent compounds/inhibitors. Crystal structure information presented herein is useful in designing potential inhibitors and modelling them or their potential interaction with the PS binding cavity. Potential inhibitors may be brought into contact with PS to test for ability to interact with the PS binding cavity. Actual inhibitors may be identified from among potential inhibitors synthesized following design and model work performed in silico. An inhibitor identified using the present invention may be formulated into a composition, for instance a composition comprising a pharmaceutically acceptable excipient, and may be used in the manufacture of a medicament for use in a method of treatment. These and other aspects and embodiments of the present invention are discussed below.

[0011] In a first aspect, the present invention provides a crystal of PS. The crystal may have unit cell dimensions of a=66.0 Å±5%, b=78.1 Å±5%, c=77.1 Å±5% and β=103.7°±5%. Preferably a=66.0±0.2 Å, b=78.1±0.2 Å, c=77.1±0.2 Å and β=103.7±0.2°. Preferably the PS is a dimer. Preferably the crystal of PS has the monoclinic point group 2, and more preferably the space group P2₁.

[0012] In a further aspect, the present invention provides a crystal of PS which diffracts X-rays for the determination of atomic coordinates of PS to a resolution of better than 2 Å.

[0013] In a further aspect, the invention also provides a crystal of PS having the three dimensional atomic coordinates of Table 1. An advantageous feature of the structure defined by the atomic coordinates is that it has a high resolution, of about 1.7 Å.

[0014] The coordinates of Table 1 provide a measure of atomic location in Angstroms, to a third decimal place. The coordinates are a relative set of positions that define a shape in three dimensions, but the skilled person would understand that an entirely different set of coordinates having a different origin and/or axes could define a similar or identical shape. Furthermore, the skilled person would understand that varying the relative atomic positions of the atoms of the structure so that the root mean square deviation of the residue backbone atoms (i.e. the nitrogen-carbon-carbon backbone atoms of the protein amino acid residues) is less than 1.5 Å (preferably less than 1.0 Å and more preferably less than 0.5 Å) when superimposed on the coordinates provided in Table 1 for the residue backbone atoms, will generally result in a structure which is substantially the same as the structure of Table 1 in terms of both its structural characteristics and potency for structure-based design of PS inhibitors. Likewise the skilled person would understand that changing the number and/or positions of the water molecules and/or substrate molecules of Table 1 will not generally affect the potency of the structure for structure-based design of PS inhibitors. Thus for the purposes described herein as being aspects of the present invention, it is within the scope of the invention if: the Table 1 coordinates are transposed to a different origin and/or axes; the relative atomic positions of the atoms of the structure are varied so that the root mean square deviation of residue backbone atoms is less than 1.5 A (preferably less than 1.0 Å and more preferably less than 0.5 Å) when superimposed on the coordinates provided in Table 1 for the residue backbone atoms; and/or the number and/or positions of water molecules and/or substrate molecules is varied. Reference herein to the coordinate data of Table 1 thus includes the coordinate data in which one or more individual values of the Table are varied in this way. By “root mean square deviation” we mean the square root of the arithmetic mean of the squares of the deviations from the mean.

[0015] Thus, for example, varying the atomic positions of the atoms of the structure by up to about 0.2 Å in any direction will result in a structure which is substantially the same as the structure of Table 1 in terms of both its structural characteristics and utility e.g. for structure-based drug design.

[0016] Also, modifications in the PS crystal structure due to e.g. mutations, additions, substitutions, and/or deletions of amino acid residues (including the deletion of one or more PS protomers) could account for variations in the PS atomic coordinates. However, atomic coordinate data of PS modified so that a ligand that bound to one or more binding sites of PS would be expected to bind to the corresponding binding sites of the modified PS are, for the purposes described herein as being aspects of the present invention, also within the scope of the invention. Reference herein to the coordinates of Table 1 thus includes the coordinates modified in this way. Preferably, the modified coordinate data define at least one PS binding cavity.

[0017] The provision of the high resolution structure of Table 1 provides those of skill in the art with a detailed insight into the mechanisms of action of PS. This insight provides a means to design new antibacterial agents which have the potential to inhibit the process of pantothenate synthesis in bacteria and fungi, or to modulate the activity of the enzyme, for example such that the enzyme works more effectively on prodrugs which are converted by PS into an antibacterial drug.

[0018] The present invention contemplates also “mutants”, wherein by a “mutant” we mean a polypeptide which is obtained by replacing at least one amino acid residue in PS with a different amino acid residue and/or by adding and/or deleting amino acid residues within PS or at the N- and/or C-terminus of PS and which has substantially the same three-dimensional structure as PS from which it is derived. By having substantially the same three-dimensional structure is meant having a set of atomic structure co-ordinates that have a root mean square deviation of less than or equal to about 2.0 Å when superimposed with the atomic structure co-ordinates of the PS from which the mutant is derived when at least about 50% to 100% of the Ca atoms of the PS are included in the superposition.

[0019] To produce mutants, amino acids present in PS can be replaced by other amino acids having similar properties, for example hydrophobicity, hydrophobic moment, propensity to form or break α-helical or β-sheet structures, and so on. Substitutional variants of a protein are those in which at least one amino acid in the protein sequence has been removed and a different residue inserted in its place. Amino acid substitutions are typically of single residues but may be clustered depending on functional constraints e.g. at a crystal contact. Preferably amino acid substitutions will comprise conservative amino acid substitutions. Insertional amino acid variants are those in which one or more amino acids are introduced. This can be amino-terminal and/or carboxy-terminal fusion as well as intrasequence.

[0020] Thus the previous aspects of the invention relating to crystals of PS, may be extended to crystals of mutant PS.

[0021] In a further aspect, the invention provides a method for crystallizing a selenium atom PS derivative which comprises producing PS by recombinant production in a bacterial host (e.g. E.coli) in the presence of selenomethionine, recovering a selenium atom PS derivative from the host and growing crystals from the recovered selenium atom PS derivative.

[0022] Thus, the selenium atom PS derivative and PS produced by crystallising native PS (see the detailed description below) are provided as crystallised proteins suitable for X-ray diffraction analysis.

[0023] The crystals may be grown by any suitable method, e.g. the hanging drop method.

[0024] In a further aspect, the invention provides a method for growing a crystal of PS, which method comprises growing the crystal by vapour diffusion from a solution comprising a 1:1 mixture of a reservoir buffer with PS at a concentration of 20 mg/ml, wherein the reservoir buffer contains 4-7 weight % Polyethylene Glycol 4000 and 50 mM Tris/HCl buffer at pH 8.

[0025] In a further aspect, the invention provides a method for growing a crystal of PS selenium atom derivative, which method comprises growing the crystal by vapour diffusion from a solution comprising a 1:1 mixture of a reservoir buffer with PS selenium atom derivative at a concentration of 20 mg/ml, wherein the reservoir buffer contains 4-7 weight % Polyethylene Glycol 4000, 2 mM DTT and 50 mM Tris/HCl buffer at pH 8.

[0026] To the extent that the present invention relates to mutant, homologue, analogue and chimaera proteins of PS, crystals of such proteins may be formed. The skilled person would recognize that the conditions provided herein for crystallising PS may be used to form such crystals. Alternatively, the skilled person would use the conditions as a basis for identifying modified conditions for forming the crystals.

[0027] The above aspects of the invention, both singly and in combination, all contribute to features of the invention which are advantageous.

[0028] The provision of the crystal structure of PS allows a novel approach for drug discovery for modulators of this enzyme. Accordingly, the invention provides a computer-based method of rational drug design which comprises:

[0029] providing the structure of the PS as defined by the coordinates of Table 1;

[0030] providing the structure of a candidate modulator molecule; and

[0031] fitting the structure of the candidate modulator molecule to the structure of the PS of Table 1.

[0032] In an alternative aspect, the method of the invention may utilise the coordinates of atoms of interest of the PS which are in the vicinity of a putative substrate and/or co-factor binding regions in order to model the pocket in which the substrate or co-factor binds. These coordinates may be used to define a space which is then screened “in silico” against a candidate modulator molecule. Thus the invention provides a computer-based method of rational drug design which comprises:

[0033] providing the coordinates of at least two atoms of the PS of Table 1 (“selected coordinates”);

[0034] providing the structure of a candidate modulator molecule; and

[0035] fitting the structure of the candidate modulator molecule to the selected coordinates of the PS.

[0036] In practice, it will be desirable to model a sufficient number of atoms of the PS as defined by the coordinates of Table 1 which represent a binding pocket. Binding pockets and other features of the interaction of PS with co-factor are described in the detailed description.

[0037] Thus preferably there will be provided the coordinates of at least 5 or 10, more preferably at least 50 and even more preferably at least 100 selected atoms of the PS structure.

[0038] Our structure of PS has allowed us to identify particular sites of interaction of Mg²⁺, ATP, pantoate and β-alanine. The selected coordinates preferably include at least one of the coordinates defining these particular sites. Residues providing at least some of these sites include Pro28, Met30, Gly31, His34, Asp35, Gly36, His37, Leu40, Asn58, Gln61, Phe62, Tyr71, Arg123, His126, Ile133, Va1134, Leu137, Gly149, Lys151, Asp152, Gln15, Va1175, Ile177, Met178, Ala185, Leu186, Ser187, Ser188, and Arg189.

[0039] As discussed in the detailed description, we believe that: ATP interacts with one or more of Met30, Gly31, His34, Asp35, Gly36, His37, Leu40, Gly149, Lys151, Asp152, Val175, Ile177, Met178, Ala185, Leu186, Ser187, Ser188, and Arg189; Mg²⁺ interacts with either or both of Tyr71 and Ser188; pantoate interacts with one or more of Pro28, Met30, Asn58, Gln61, Ile133, Val134, Leu137, and Gln155; and β-alanine interacts with one or more of Met30, Phe62, Tyr71, Arg123, and His126.

[0040] In another aspect, the method of the invention may utilise a sub-domain of interest of the PS which is in the vicinity of a region which binds substrate or co-factor. Thus, the invention provides a computer-based method of rational drug design which comprises:

[0041] providing the coordinates of at least a sub-domain of the PS;

[0042] providing the structure of a candidate modulator molecule; and

[0043] fitting the structure of the candidate modulator molecule to the coordinates of the PS sub-domain provided.

[0044] The previous aspects of the invention relate also to fragment linking or fragment growing approaches to rational drug design. Thus the step of providing the structure of a candidate modulator molecule in the previous aspects may be performed by providing the structures of a plurality of molecular fragments and linking the molecular fragments to form a candidate modulator molecule. Furthermore the step of fitting the structure of the candidate modulator molecule in the previous aspects may be performed by fitting the structure of each of the molecular fragments (before or after the molecular fragments are linked together).

[0045] For example, the computer-based method of rational drug design may comprise:

[0046] providing the coordinates of at least two atoms of the PS of Table 1;

[0047] providing the structures of a plurality of molecular fragments;

[0048] fitting the structure of each of the molecular fragments to the selected coordinates of the PS; and

[0049] assembling the molecular fragments into a single molecule to form a candidate modulator molecule.

[0050] A further aspect of the invention provides a compound having a chemical structure selected using the method of any one of the previous aspects, said compound being an inhibitor of PS.

BRIEF DESCRIPTION OF THE DRAWINGS

[0051]FIG. 1 shows schematically the pathway for the synthesis of pantothenic acid,

[0052]FIGS. 2a-c show the general structure of PS, being respectively (a) a “cartoon” of the dimer, (b) a schematic diagram of the monomer topology with numbering of secondary structures, and (c) a schematic plot of hydrogen bonding patterns between secondary structures,

[0053]FIG. 3 is a stereo pair of images showing schematically the core of the dimerisation interface,

[0054]FIG. 4 shows a structure based alignment of the amino acid sequences of PS, QtRS, EtRS, YtRS, CGT and PPAT,

[0055]FIG. 5 shows a Connolly surface generated around the proposed PS active sites, and

[0056]FIGS. 6a and b show respectively PS-ATP and PS-pantoate binding interactions.

DETAILED DESCRIPTION OF THE INVENTION

[0057] By “fitting”, it is meant determining by automatic, or semi-automatic means, interactions between at least one atom of the candidate and at least one atom of the PS, and e.g. calculating the extent to which such an interaction is stable. Interactions include attraction and repulsion, brought about by charge, steric considerations and the like. Various computer-based methods for fitting are described further herein.

[0058] By “sub-domain” is meant at least one (e.g. one, two, three or four) complete element(s) of secondary structure, i.e. an alpha helix or a beta sheet, as described in the detailed description below.

[0059] By “interaction site” or “site of interaction” is meant a site (such as an atom, a functional group of an amino acid residue, or a plurality of such atoms and/or groups) in a PS binding pocket which may bind to an agent compound such as a candidate inhibitor. Depending on the particular molecule in the cavity, sites may exhibit attractive or repulsive binding interactions, brought about by charge, steric considerations and the like.

[0060] By “binding pocket”, “binding site” or “active site” is meant a (typically three dimensional) portion of a protein or protein oligomer containing one or more ligand interaction sites.

[0061] Table 1 gives atomic coordinate data for PS (which we have crystallised as a dimer) and associated water molecules. In Table 1 “Atom type” refers to the respective element, the first letter defining the element; “X, Y, Z” define, with respect to the crystallographic axes, the atomic position (in Å) of the respective atom; “Occ.” is the occupancy of the atom in the respective position; and “B” is a temperature factor (in Å²) which accounts for movement of the atom around its atomic centre.

[0062] Particular regions of the PS include those identified as putative substrate or cofactor binding regions based on the data provided in Table 1.

[0063] As indicated above, modulators of PS may be inhibitors of the enzyme or compounds which affect its specificity or activity in relation to pantoate in other ways. The invention is particularly suitable for the design, screening and development of PS inhibitor components. It is thus a preferred aspect of the invention that modulators are inhibitors.

[0064] The step of providing the structure of a candidate modulator molecule may involve selecting the compound by computationally screening a database of compounds for interaction with the active site. For example, a 3-D descriptor for the potential modulator may be derived, the descriptor including geometric and functional constraints derived from the architecture and chemical nature of the active site. The descriptor may then be used to interrogate the compound database, a potential modulator being a compound that has a good match to the features of the descriptor. In effect, the descriptor is a type of virtual pharmacophore.

[0065] In any event, the determination of the three-dimensional structure of PS provides a basis for the design of new and specific ligands for PS. For example, knowing the three-dimensional structure of PS, computer modelling programs may be used to design different molecules expected to interact with possible or confirmed active sites, such as binding sites or other structural or functional features of PS.

[0066] More specifically, a potential modulator of PS activity can be examined through the use of computer modelling using a docking program such as GRAM, DOCK, or AUTODOCK (see Walters et al., Drug Discovery Today, Vol.3, No.4, (1998), 160-178, and Dunbrack et al., Folding and Design, 2, (1997), 27-42) to identify potential inhibitors of PS. This procedure can include computer fitting of potential inhibitors to PS to ascertain how well the shape and the chemical structure of the potential inhibitor will bind to the enzyme.

[0067] Also computer-assisted, manual examination of the active site structure of PS may be performed. The use of programs such as GRID (Goodford, J. Med. Chem., 28, (1985), 849-857)—a program that determines probable interaction sites between molecules with various functional groups and the enzyme surface—may also be used to analyse the active site to predict partial structures of inhibiting compounds.

[0068] Computer programs can be employed to estimate the attraction, repulsion, and steric hindrance of the two binding partners (e.g. the PS and a potential inhibitor). Generally the tighter the fit, the fewer the steric hindrances, and the greater the attractive forces, the more potent the potential modulator, since these properties are consistent with a tighter binding constant. Furthermore, the more specificity in the design of a potential drug, the more likely it is that the drug will not interact with other proteins as well. This will tend to minimise potential side-effects due to unwanted interactions with other proteins.

[0069] In a further aspect, the present invention provides a method for identifying a candidate modulator (e.g. potential inhibitor) of PS comprising the steps of:

[0070] employing a three-dimensional structure of PS, at least one sub-domain thereof, or a plurality of atoms thereof, to characterise at least one PS active site, the three-dimensional structure being defined by atomic coordinate data according to Table 1; and

[0071] identifying the candidate modulator by designing or selecting a compound for interaction with the active site.

[0072] If more than one PS active site is characterised and a plurality of respective compounds are designed or selected, the modulator may be formed by linking the respective compounds into a larger compound which maintains the relative positions and orientations of the respective compounds at the active sites. The larger compound may be formed as a real molecule or by computer modelling.

[0073] Thus the determination of the structure of PS allows the development of compounds which interact with the binding pocket regions of PS (for example to act as inhibitors of PS) based on a fragment linking or fragment growing approach.

[0074] For example, the binding of one or more molecular fragments can be determined in the protein binding pocket by X-ray crystallography. Molecular fragments are typically compounds with a molecular weight between 100 and 200 Da. This can then provide a starting point for medicinal chemistry to optimize the interactions using a structure-based approach. The fragments can be combined onto a template or used as the starting point for ‘growing out’ an inhibitor into other pockets of the protein. The fragments can be positioned in the binding pocket of PS and then ‘grown’ to fill the space available, exploring the electrostatic, van der Waals or hydrogen-bonding interactions that are involved in molecular recognition. The potency of the original weakly binding fragment thus can be rapidly improved using iterative structure-based chemical synthesis.

[0075] At one or more stages in the fragment growing approach, the compound may be synthesized and tested in a biological system for its activity. This can be used to guide the further growing out of the fragment.

[0076] Where two fragment-binding regions are identified, a linked fragment approach may be based upon attempting to link the two fragments directly, or growing one or both fragments in the manner described above in order to obtain a larger, linked structure which may have the desired properties.

[0077] The step of identifying the candidate modulator may involve selecting the compound by computationally screening a database of compounds for interaction with the active site.

[0078] In another aspect, in place of in silico methods, high throughput screening of compounds to select compounds with binding activity may be undertaken, and those compounds which show binding activity may be selected as possible candidate modulators, and further crystallized with PS (e.g. by co-crystallization or by soaking) for X-ray analysis. The resulting X-ray structure may be compared with that of Table 1 for a variety of purposes. For example, where the contacts made by such compounds overlap with those may by pantoate, novel molecules comprising residues which contain contacts of both pantoate and the other compound may be provided.

[0079] Having designed or selected possible binding candidate modulators (e.g. by in silico analysis, “wet” chemical methods, X-ray analysis etc.) by determining those which have favourable fitting properties (e.g. strong attraction between candidate and PS), these can then be screened for activity. Consequently, the method preferably further comprises the steps of:

[0080] obtaining or synthesising the candidate modulator; and

[0081] contacting the candidate modulator with PS to determine the ability of the candidate modulator to interact with PS.

[0082] More preferably, in the latter step the candidate modulator is contacted with PS under conditions to determine its function.

[0083] For example, in the contacting step above the candidate modulator is contacted with PS in the presence of a substrate, and typically a buffer, to determine the ability of said candidate modulator to inhibit PS. The substrate may be e.g. pantoic acid (or a salt thereof), β-alanine (or a salt thereof), or ATP. So, for example, an assay mixture for PS may be produced which comprises the candidate modulator, substrate and buffer.

[0084] Instead of, or in addition to, performing such an assay, the method may comprise the further steps of:

[0085] obtaining or synthesising said candidate modulator;

[0086] forming a complex of PS and said candidate modulator; and

[0087] analysing said complex by X-ray crystallography to determine the ability of said candidate modulator to interact with PS. Detailed structural information can then be obtained about the binding of the candidate modulator to PS, and in the light of this information adjustments can be made to the structure or functionality of the candidate modulator, e.g. to improve binding to the active site. The above steps may be repeated and re-repeated as necessary.

[0088] In another aspect, the invention relates to a method of determining three dimensional structures of PS homologues or analogues of unknown structure by utilising the structural coordinates of Table 1.

[0089] One embodiment of the method comprises the steps of:

[0090] (a) aligning a representation of an amino acid sequence of a PS homologue or analogue of unknown structure with the amino acid sequence of PS to match homologous regions of the amino acid sequences;

[0091] (b) modelling the structure of the matched homologous regions of the PS homologue or analogue of unknown structure on the structure as defined by Table 1 of the corresponding regions of PS; and

[0092] (c) determining a conformation (e.g. so that favourable interactions are formed within the PS homologue or analogue of unknown structure and/or so that a low energy conformation is formed) for the PS homologue or analogue of unknown structure which substantially preserves the structure of said matched homologous regions.

[0093] The term “homologous regions” describes amino acid residues in two sequences that are identical or have similar (e.g. aliphatic, aromatic, polar, negatively charged, or positively charged) side-chain chemical groups. Identical and similar residues in homologous regions are sometimes described as being respectively “invariant” and “conserved” by those skilled in the art.

[0094] Preferably one or all of steps (a) to (c) are performed by computer modelling. Homology modelling is a technique that is well known to those skilled in the art (see e.g. Greer, Science, Vol. 228, (1985), 1055, and Blundell et al., Eur. J. Biochem, Vol. 172, (1988), 513).

[0095] In general, comparison of amino acid sequences is accomplished by aligning the amino acid sequence of a polypeptide of a known structure with the amino acid sequence of the polypeptide of unknown structure. Amino acids in the sequences are then compared and groups of amino acids that are homologous are grouped together. This method detects conserved regions of the polypeptides and accounts for amino acid insertions or deletions.

[0096] Homology between amino acid sequences can be determined using commercially available algorithms. The programs BLAST, gapped BLAST, BLASTN and PSI-BLAST (provided by the National Center for Biotechnology Information) are widely used in the art for this purpose, and can align homologous regions of two amino acid sequences.

[0097] Once the amino acid sequences of the polypeptides with known and unknown structures are aligned, the structures of the conserved amino acids in a computer representation of the polypeptide with known structure are transferred to the corresponding amino acids of the polypeptide whose structure is unknown. For example, a tyrosine in the amino acid sequence of known structure may be replaced by a phenylalanine, the corresponding homologous amino acid in the amino acid sequence of unknown structure.

[0098] The structures of amino acids located in non-conserved regions may be assigned manually by using standard peptide geometries or by molecular simulation techniques, such as molecular dynamics (Brunger et al., Science, 235, (1987), 458-560). The final step in the process is accomplished by refining the entire structure using molecular dynamics and/or energy minimization.

[0099] The aspects of the invention described herein which utilise the PS structure in silico may be equally applied to homologue models of PS obtained by the above aspect of the invention, and this application forms a further aspect of the present invention. Thus having determined a conformation of a PS by the method described above, such a conformation may be used in a computer-based method of rational drug design as described herein.

[0100] In a further general aspect, the invention relates to chimaeric proteins which have the binding specificities of PS.

[0101] The use of chimaeric proteins to achieve desired properties is now common in the scientific literature. For example, Sieber et al. (Nature Biotechnology, 19, (2001), 456-460) produced hybrids between human cytochrome P450 isoform 1A2 and the bacterial P450 BM3, in order to make proteins with the specificity of 1A2, but which had desirable expression and solubility properties of BM3. Active site chimaeras are also described for example by Swairjo et al. (Biochemistry, 37, (1998), 10928-10936) who made loop chimaeras of HIV-1 and HIV-2 protease to try to understand determinants of inhibitor-binding specificity.

[0102] Of particular relevance are cases where the active site is modified so as to provide a surrogate system to obtain structural information. Thus Ikuta et al. (J. Biol. Chem., 276, (2001), 27548-27554) modified the active site of cdk2, for which they could obtain structural data, to resemble that of cdk4, for which no X-ray structure is currently available. In this way they were able to obtain protein/ligand structures from the chimaeric protein which were useful in cdk4 inhibitor design.

[0103] Thus from a knowledge of the structure and residues of the binding pockets of PS described herein, a person skilled in the art could modify a non-PS protein to produce a chimaeric PS protein having a binding pocket or pockets which mimic those of PS. The chimaeric protein could then be used to obtain information on compound binding through the determination of chimaeric protein/ligand complex structures (which may be characterized using the PS crystal structure).

[0104] This strategy could readily be applied to proteins that exhibit high sequence homology with PS, whether or not the proteins have overlapping substrate specificities with PS. The proteins may also come from different species.

[0105] The determination by X-ray crystallography of the three-dimensional structures of such chimaeric proteins relies on the ability of the chimaeric proteins to yield crystals that diffract at high resolution. Thus if high quality crystals of the unmodified protein can already be produced, an aim could be to modify the inside part of the protein to produce a new substrate binding pocket which mimics PS without modifying the outside shell of the protein that allows the protein to crystallize.

[0106] The substrate specificity of an enzyme generally relies on only a limited number of residues located in non-contiguous parts of the polypeptide chain. Thus this aspect of the invention provides a chimaeric protein having one or more binding pockets for respective ligands selected from the group consisting of Mg²⁺, ATP, pantoate and β-alanine, the binding pockets providing a plurality of atoms which interact with the respective ligands and which correspond to selected PS atoms in the PS binding pockets for the respective ligands, the relative positions of the plurality of atoms corresponding to the relative positions, as defined by Table 1, of the selected PS atoms. The selected PS atoms are preferably those identified in previous aspects of the invention as being particular sites of interaction of Mg²⁺, ATP, pantoate and/or β-alanine. Typically, the plurality of atoms are linked by at least one amino acid residue which is not present in the equivalent position in PS. Generally, smaller proteins are easier to manipulate, crystallise etc., and so preferably the chimaeric protein contains less than 90% (more preferably less than 75% or 50%) of the number of residues contained by PS.

[0107] Typically the plurality of atoms would derive from respective amino acid residues, and thus the minimal mutation that would usually be required to convert a protein into a PS chimaera according to this aspect involves the selection of at least two residues from Table 1. These mutations could be introduced by site-directed mutagenesis e.g. using a Stratagene QuikChange™ Site-Directed Mutagenesis Kit or cassette mutagenesis methods (see e.g. Ausubel et al., eds., Current Protocols in Molecular Biology, John Wiley & Sons, Inc., New York, and Sambrook et al., Molecular Cloning: a Laboratory Manual, 2nd ed., Cold Spring Harbor Laboratory Press, Cold Spring Harbor, N.Y., (1989)).

[0108] In practice, it will be desirable to provide a sufficient number of atoms in the chimaeric protein which interact with the respective ligands. Thus preferably the binding pockets of the protein will provide at least 5 or 10, more preferably at least 50 and even more preferably at least 100 atoms which correspond to selected PS atoms in the PS binding pockets for the respective ligands.

[0109] The structure of PS can be used to solve the crystal structure of proteins, such as PS-ligand complexes, PS chimaera-ligand complexes or PS homologues or analogues of unknown structure, where X-ray diffraction data or NMR spectroscopic data of these targets has been generated and requires interpretation in order to provide the structure.

[0110] Thus, where X-ray crystallographic or NMR spectroscopic data is provided for a target PS-ligand complex, a PS chimaera-ligand complex, or a PS homologue or analogue of unknown three-dimensional structure, the structure of PS as defined by Table 1 may be used to interpret that data to provide a likely structure for the target by techniques which are well known in the art, e.g. phasing in the case of X-ray crystallography and assisting peak assignments in NMR spectra.

[0111] One method that may be employed for these purposes is molecular replacement. This method can provide an accurate structural form for the unknown structure more quickly and efficiently than attempting to determine such information ab initio. Examples of computer programs known in the art for performing molecular replacement are CNX (Brunger et al., Current Opinion in Structural Biology, Vol. 8, Issue 5, October 1998, 606-611, and commercially available from Accelerys, San Diego, Calif.) and AMORE (Navaza, Acta Crystallographica, A50, (1994), 157-163).

[0112] Thus, a further aspect of the invention provides a method for determining the structure of a protein, which method comprises;

[0113] providing the co-ordinates of Table 1, and either (a) positioning the co-ordinates in the crystal unit cell of said protein so as to provide a structure for said protein, or (b) assigning NMR spectra peaks of said protein by manipulating the co-ordinates of Table 1.

[0114] In a further aspect the invention provides a method for determining the structure of a compound bound to PS, said method comprising:

[0115] providing a crystal of PS;

[0116] soaking the crystal with the compound to form a complex; and

[0117] determining the structure of the complex by employing the data of Table 1.

[0118] Alternatively, the PS and the compound may be co-crystallized. Thus the invention provides a method for determining the structure of a compound bound to PS, said method comprising:

[0119] mixing PS with the compound;

[0120] crystallizing a PS-compound complex; and

[0121] determining the structure of the complex by employing the data of Table 1.

[0122] A mixture of compounds may be soaked or co-crystallized with the crystal, wherein only one or some of the compounds may be expected to bind to the PS. As well as the structure of the complex, the identity of the complexing compound(s) is/are then determined.

[0123] In a further aspect, the invention provides a method for determining the structure of a modulator of PS bound to PS, said method comprising:

[0124] providing a crystal of PS according to the invention;

[0125] soaking the crystal with said modulator; and

[0126] determining the structure of said PS-modulator complex.

[0127] Alternatively, the PS and modulator may be co-crystallized. In either case, pantoate, β-alanine and/or pantothenate or an analogue thereof may optionally be present.

[0128] The analysis of such structures may employ (i) X-ray crystallographic diffraction data from the complex and (ii) a three-dimensional structure of PS, at least one sub-domain thereof, or at least selected coordinates thereof, to generate a difference Fourier electron density map of the complex, the three-dimensional structure being defined by atomic coordinate data according to Table 1. The difference Fourier electron density map may then be analyzed.

[0129] Therefore, such complexes can be crystallised and analysed using X-ray diffraction methods, e.g. according to the approach described by Greer et al., J. of Medicinal Chemistry, Vol. 37, (1994), 1035-1054, and difference Fourier electron density maps can be calculated based on X-ray diffraction patterns of soaked or co-crystallised PS and the solved structure of uncomplexed PS. These maps can then be analysed e.g. to determine whether and where a particular ligand binds to PS and/or changes the conformation of PS.

[0130] Electron density maps can be calculated using programs such as those from the CCP4 computing package (Collaborative Computational Project 4. The CCP4 Suite: Programs for Protein Crystallography, Acta Crystallographica, D50, (1994), 760-763.). For map visualisation and model building programs such as “O” (Jones et al., Acta Crystallograhy, A47, (1991), 110-119) can be used.

[0131] By identifying conditions under which high quality crystals of PS can be produced (i.e. crystals which can diffract X-rays for the determination of atomic coordinates to a resolution of better than 2 Å), the present invention facilitates the identification of modulators of PS activity.

[0132] Thus a further aspect of the present provides a method of assessing the ability of a candidate modulator to interact with PS which comprises:

[0133] obtaining or synthesising said candidate modulator;

[0134] forming a crystallised complex of PS and said candidate modulator, the complex diffracting X-rays for the determination of atomic coordinates of the complex to a resolution of better than 2 Å; and

[0135] analysing the complex by X-ray crystallography to determine the ability of the candidate modulator to interact with PS.

[0136] The step of analysing the complex may involve e.g. phasing, molecular replacement or calculating a Fourier difference map of the complex as discussed above. However, with the high resolutions obtainable with the crystal, it can also be possible to determine the ability of the candidate modulator to interact with PS merely by comparing the intensities and/or positions of X-ray diffraction spots from the complex with e.g. diffraction spots of uncomplexed PS or a previously identified PS-ligand complex. Thus the step of analysing the complex may involve analysing the intensities and/or positions of X-ray diffraction spots from the complex to determine the ability of the candidate modulator to interact with PS.

[0137] The crystallised complex may be formed by e.g. crystal soaking or co-crystallisation.

[0138] In another aspect, the invention includes a compound which is identified as a modulator (preferably an inhibitor) of PS by the methods of the invention described above.

[0139] Having obtained and characterized a modulator compound according to the invention, the invention further provides a method for modulating the activity of PS which method comprises:

[0140] providing PS under conditions where, in the absence of modulator, the PS is able to synthesize pantothenate from pantoate;

[0141] providing a modulator compound; and

[0142] determining the extent to which the activity of PS is altered by the presence of said compound.

[0143] Following identification of a modulator or inhibitor compound, it may be manufactured and/or used in the preparation, i.e. manufacture or formulation, of a composition such as a medicament, pharmaceutical composition or drug. These may be administered to individuals.

[0144] Thus, the present invention extends in various aspects not only to a modulator or inhibitor as provided by the invention, but also a pharmaceutical composition, medicament, drug or other composition comprising such a modulator or inhibitor e.g. for treatment (which may include preventative treatment) of disease such as microbial infection; a method comprising administration of such a composition to a patient, e.g. for treatment of disease such as microbial infection; use of such a modulator or inhibitor in the manufacture of a composition for administration, e.g. for treatment of disease such as microbial infection; and a method of making a pharmaceutical composition comprising admixing such a modulator or inhibitor with a pharmaceutically acceptable excipient, vehicle or carrier, and optionally other ingredients.

[0145] Thus a further aspect of the present invention provides a method for preparing a medicament, pharmaceutical composition or drug, the method comprising:

[0146] identifying a PS modulator molecule (which may thus be termed a lead compound) by a method of any one of the other aspects of the invention disclosed herein;

[0147] optimising the structure of the modulator molecule; and

[0148] preparing a medicament, pharmaceutical composition or drug containing the optimised modulator molecule.

[0149] By “optimising the structure” we mean e.g. adding molecular scaffolding, adding or varying functional groups, or connecting the molecule with other molecules (e.g. using a fragment linking approach) such that the chemical structure of the modulator molecule is changed while its original modulating functionality is maintained or enhanced. Such optimisation is regularly undertaken during drug development programmes' to e.g. enhance potency, promote pharmacological acceptability, increase chemical stability etc. of lead compounds.

[0150] In another aspect, the present invention provides systems, particularly a computer system, intended to generate structures and/or perform rational drug design for PS, PS homologues or analogues, complexes of PS with a potential modulator, or complexes of PS homologues or analogues with potential modulators; the systems containing computer-readable data comprising at least one of: (a) atomic coordinate data according to Table 1, said data defining the three-dimensional structure of PS, at least one sub-domain of the three-dimensional structure of PS, or the coordinates of at least two atoms of PS; (b) structure factor data for PS, said structure factor data being derivable from the atomic coordinate data of Table 1; (c) atomic coordinate data of a target PS homologue or analogue generated by homology modelling of the target based on the data of Table 1; (d) atomic coordinate data of a PS-ligand complex or a PS homologue or analogue generated by interpreting X-ray crystallographic data or NMR data by reference to the data of Table 1; and (e) structure factor data derivable from the atomic coordinate data of (c) or (d).

[0151] For example the computer system may comprise: (i) a computer-readable data storage medium comprising data storage material encoded with the computer-readable data; (ii) a working memory for storing instructions for processing said computer-readable data; and (iii) a central-processing unit coupled to said working memory and to said computer-readable data storage medium for processing said computer-readable data and thereby generating structures and/or performing rational drug design. The computer system may further comprise a display coupled to said central-processing unit for displaying said structures.

[0152] In a further aspect, the present invention provides computer readable media with at least one of: (a) atomic coordinate data according to Table 1 recorded thereon, said data defining the three-dimensional structure of PS, at least one sub-domain of the three-dimensional structure of PS, or the coordinates of at least two atoms of PS; (b) structure factor data for PS recorded thereon, the structure factor data being derivable from the atomic coordinate data of Table 1; (c) atomic coordinate data of a target PS homologue or analogue generated by homology modelling of the target based on the data of Table 1; (d) atomic coordinate data of a PS-ligand complex or a PS homologue or analogue generated by interpreting X-ray crystallographic data or NMR data by reference to the data of Table 1; and (e) structure factor data derivable from the atomic coordinate data of (c) or (d).

[0153] As used herein, “computer readable media” refers to any medium or media which can be read and accessed directly by a computer. Such media include, but are not limited to: magnetic storage media such as floppy discs, hard disc storage medium and magnetic tape; optical storage media such as optical discs or CD-ROM; electrical storage media such as RAM and ROM; and hybrids of these categories such as magnetic/optical storage media.

[0154] By providing such computer readable media, the atomic coordinate data can be routinely accessed to model PS or a sub-domain thereof. For example, RASMOL (Sayle et al., TIBS, Vol. 20, (1995), 374) is a publicly available computer software package which allows access and analysis of atomic coordinate data for structure determination and/or rational drug design.

[0155] On the other hand, structure factor data, which are derivable from atomic coordinate data (see e.g. Blundell et al., in Protein Crystallography, Academic Press, New York, London and San Francisco, (1976)), are particularly useful for calculating e.g. difference Fourier electron density maps.

[0156] As used herein, “a computer system” refers to the hardware means, software means and data storage means used to analyse the atomic coordinate data of the present invention. The minimum hardware means of the computer-based systems of the present invention typically comprises a central processing unit (CPU), input means, output means and data storage means. Desirably a monitor is provided to visualise structure data. The data storage means may be RAM or means for accessing computer readable media of the sixth aspect of the invention. Examples of such systems are microcomputer workstations available from Silicon Graphics Incorporated and Sun Microsystems running Unix based, Windows NT or IBM OS/2 operating systems.

[0157] A further aspect of the invention provides a method of providing data for generating structures and/or performing rational drug design for PS, PS homologues or analogues, complexes of PS with a potential modulator, or complexes of PS homologues or analogues with potential modulators, the method comprising:

[0158] (i) establishing communication with a remote device containing computer-readable data comprising at least one of: (a) atomic coordinate data according to Table 1, said data defining the three-dimensional structure of PS, at least one sub-domain of the three-dimensional structure of PS, or the coordinates of at least two atoms of PS; (b) structure factor data for PS, said structure factor data being derivable from the atomic coordinate data of Table 1; (c) atomic coordinate data of a target PS homologue or analogue generated by homology modelling of the target based on the data of Table 1; (d) atomic coordinate data of a protein generated by interpreting X-ray crystallographic data or NMR data by reference to the data of Table 1; and (e) structure factor data derivable from the atomic coordinate data of (c) or (d); and

[0159] (ii) receiving said computer-readable data from said remote device.

[0160] Thus the remote device may comprise e.g. a computer system or computer readable media of one of the previous aspects of the invention. The device may be in a different country or jurisdiction from where the computer-readable data is received.

[0161] The communication may be via the internet, intranet, e-mail etc. Typically the communication will be electronic in nature, but some or all of the communication pathway may be optical, for example, over optical fibres. PS Structural Characterization

[0162] We have found that the structure of a PS monomer consists of two major domains, joined at about residue 176 (FIGS. 2a-c). Domain N (so called because it contains the N terminal) has an alpha-beta architecture; six parallel β-strands with 1′-3-2-1-4-5 topology alternate with α-helices to form a Rossman fold with central β-sheet sandwiched between two layers of α-helices (FIG. 2b). The helices (α1′, 1, 2, 3 and 4) pack against the β-sheet in a right-handed way. The secondary structural elements have been numbered in FIGS. 2a and b, with elements that are insertions or additions to the “standard” nucleotide-binding Rossman fold (discussed below under “Identification of Likely Active Sites”) denoted by primes. Strand β5 leads directly into the short β-hairpin and 310 helix motif (β6, β7 and ε₁₀7), which lies at the head of domain C (containing the C terminal) and is likely to be involved in phosphate binding (see below). The rest of the domain has a simple two-layer organisation: a helix-turn-helix layered above a flat sheet of three anti-parallel β-strands (α8 and 9, β10-12). This sheet faces a prominent cleft in domain N, the predicted catalytic region (see below), making the whole structure resemble somewhat a pot (domain N) with its lid (domain C) on a hinge, a common arrangement in two-domain enzymes.

[0163] There are four clusters of buried, hydrophobic side chains. Two occur in domain N, where there are clusters on both sides of the central β sheet, as a result of packing with the flanking α helices. A third occurs in the C terminal domain, where the core is the extended packing of helices α8 and 9 against the β sheet through hydrophobic interactions. A fourth hydrophobic cluster forms at the domain interface, involving residues of helices 3₁₀D1/2 and the loop between strands β10 and β11.

[0164] We have also found that the two monomers, A and B, of PS are related by a non-crystallographic quasi 2-fold rotational symmetry (NCS) axis. The two C terminal domains differ in orientation relative to their respective N terminal domains, requiring a further 14° rotation to superimpose them when the N terminals are aligned. Therefore, the symmetry axes which relate the two N and C terminal domains in the two monomers do not coincide, and they have rotations of 179.3° and 177.6° respectively. The N terminal domains are more similar to each other than are the C terminal domains (root mean square deviation 0.37 Å versus 0.69 Å).

[0165] The dimerisation interface has a surface area of 1340 Å² and the core of the interface is shown in FIG. 3. The interface is asymmetrically disrupted along one edge by a crystal contact with catalytic region of a symmetry-related molecule. The centre of the nearly symmetrical interface is unusual: below a 2-strand β-sheet (βD from A and B) VallO9, Met166 and Phe168 form a hydrophobic pocket around weakly H-bonded polar clusters of Ser135, conserved Asn139 and three water molecules, one of which lies on the NCS axis. Above the β-sheet Tyr108, Asp110 and Arg128 form a tight charged cluster, and the rest of the interface consists of salt bridges (His106 to Asp165; Arg110 to Asp169) and extensive water-mediated H-bonding interactions. The residues in the interface are poorly conserved among the known PS sequences from both plants and microorganisms, which share about 50% pairwise similarity to one another over the entire protein (Genschal et al., Biochem. J., 341, (1999) 669-678. In all known plant sequences, the dimerisation domain is preceded by an insertion of about 20 amino acids (between residues 99 and 100 relative to the E. coli sequence).

[0166] The average B-factor of monomer B is about 4 Å² greater than that of A, which on the whole contains fewer disordered stretches since it is more tightly constrained by the crystal lattice (A has twice as much surface area as B involved in crystal contacts—1836 Å versus 853 Å, excluding the dimer interface). Also conformational differences between the monomers which can be explained by crystal packing arrangements are found at residues 63-68, 173-180 and 187-193.

[0167] For residues B187-193, electron density was poor, and the apparent backbone connectivity could not be reconciled with stereochemical and Ramachandran constraints. The loop was eventually modelled using the same residues from monomer A (which are well ordered), and transformed by the operation that superimposes domain C of monomer A onto monomer B. However, it is likely that residues A187-193 are only ordered because the bottom of the dimerisation region is crystallographically packed tightly against this region and that the disordered seen in B is more realistic for the apo-enzyme in vivo.

[0168] Residues 239-244 also have entirely different but defined backbone conformations in the two monomers, and this difference is not readily explained by crystal packing. However, there appears to be no functional significance in the anomaly.

[0169] Solving the PS Crystal Structure

[0170] To solve the PS crystal structure, molecular replacement was not possible because prior to our determination of the PS structure similarities between the amino acid sequence of E.coli PS and that of proteins with known structures were not evident. Therefore, phase information needed to be obtained ab initio.

[0171] The phase problem was first approached by the Multiple Isomorphous Replacement technique, and crystals of PS were soaked with a range of heavy atom salts at a range of concentrations. However, the majority of these conditions resulted in crystal damage.

[0172] Eventually, production of selenomethionine PS (SeMet PS) was attempted, the selenium atoms being introduced into the protein prior to crystallisation by recombinant production of the protein in the presence of L-selenomethionine. This was successfully accomplished and is discussed in more detail below. X-ray analysis was performed on PS and SeMet PS crystals.

[0173] 1. Production and Purification of PS

[0174] Native PS

[0175] DNA encoding the PanC gene was engineered into a pUC19 expression vector. E.coli cells were transformed using the plasmid.

[0176] Colonies of transformed cells were inoculated directly into LB medium containing ampicillin (100 mg/ml) and IPTG (70 mg/ml); induction of expression was continuous. The cultures were shaken (200 rpm on an orbital shaker) overnight at 37° C., when the cells were retrieved by centrifugation of the culture medium and the cell pellet stored frozen at −80° C.

[0177] Selenomethionine PS

[0178] The same E.coli strain was used as for native expression, but the methionine pathway inhibition system (see van Duyne et al., J. Mol. Biol., 229, (1993), 105-124) was used for selenomethionine incorporation. Cells were grown on a minimal, defined medium (see Table 2) containing selenomethionine as well as six other amino acids, whose presence inhibits the natural pathways for methionine synthesis. A starter culture (100 ml) of the same medium as above, but without selenomethionine or the inhibitory amino acids, was inoculated with transformed cells and grown at 37° C. to log growth phase. 1 ml of this culture was used to inoculate baffled 2/Erlemeyer flasks (250 ml complete medium per flask) which were shaken at 37° C. overnight and harvested as for native protein.

[0179] Purification

[0180] Harvested cells were suspended in 20-40 ml TD buffer (50 mM Tris/HCl pH 7.5+0.1 mM dithiothreitol) sonicated at maximum intensity for 8 times 15 seconds, with 15 second breaks, and cell debris removed by centrifugation (30 minutes, 15000× g).

[0181] The supernatant was stirred at 4° C. while (NH₄)₂SO₄ was added slowly over ca. 15 minutes to a final concentration of 29.1% (w/v); after a further 30 minutes of stirring, precipitated contaminants were removed by centrifugation (30 minutes, 15000× g). The solution was dialysed overnight against TD buffer (at least 21).

[0182] The dialysed protein solution was loaded at 4° C. onto an anion exchange column (Pharmacia Q-Sepharose, 16/10) and eluted with TD buffer against a NaCl gradient of 0 to 500 mM in 75 minutes, at a flow rate of 5 ml/min. The protein eluted between 0.21 and 0.24M NaCl. The protein-containing fractions were selected from SDS-PAGE analysis, and concentrated to ca 1 ml.

[0183] The concentrated fractions were loaded at 4° C. onto a size exclusion column (Pharmacia S200HR), and eluted with TD buffer containing NaCl at 500 mM. The fractions containing PS were confirmed by SDS-PAGE analysis. The fractions were pooled and dialysed overnight against TD buffer (at least 21).

[0184] The dialysed protein solution was loaded at room temperature onto an affinity column (Pharmacia Blue Sepharose HiLoad 16/10) and eluted with at least five column volumes of TD buffer containing 10 mM ATP. This effectively eluted all the protein, although this was not monitored directly.

[0185] ATP was removed from the eluant by repeated cycles (at least 5) of concentration (in a stirred cell concentrator (Amicon7 Ultrafiltration Cell) under pressure in an N₂ atmosphere) and dilution with TD buffer; ATP content was monitored by the UV spectrum (220-300 nm) of the solution. The protein was finally concentrated (Ultrafree7 concentrator) to a concentration of between 20 and 30 mg/ml. At this concentration, the solution could be aliquoted and frozen directly at −80° C. without damage to the protein.

[0186] For the purification of the SeMet protein, some precautions were taken to minimise oxidation of the selenium in the protein. The DTT concentration in all buffers was raised to 5 mM, all buffers were thoroughly purged with N₂ gas before use, and the whole procedure was completed as fast as possible, within two days. The SeMet preparations of PS were subjected to Electrospray Mass Spectrometry (ESMS) to confirm the incorporation of selenomethionine during the expression.

[0187] 2. Preparation of Crystals.

[0188] Crystals of PS and SeMet PS were grown using the hanging drop vapour diffusion method. Protein (20 mg/ml) was mixed on a 1:1 ratio with crystallisation solution containing 4-7% (w/w) Polyethylene Glycol 4000 and 50 mM Tris/HCl buffer at pH 8. Crystals formed within 2-4 days at 19° C. Crystallisation of SeMet PS, was performed using a nearly identical protocol, but additionally, 2 mM DTT was added to the crystallisation solution before mixing the drop.

[0189] Crystals ideally have approximate dimensions of 600×200×50 μm. Under non-optimal conditions, crystals grow in clusters and are generally much thinner in the 3^(rd) dimension (10-20 μm).

[0190] Crystals of PS were cryo-protected using a protocol of gradual soaking in the cryo-protectant, glycerol. A crystal was placed in 20 ul of crystallisation solution, and the concentration of glycerol is gradually increased to 28% (v/v) in 4% increments.

[0191] 3. Structural Determination

[0192] Multi-wavelength data sets were collected from a cryo-cooled crystal of SeMet PS, on beam line X-25 of the NSLS at Brookhaven National Laboratories on Long Island, USA. This is a high-flux station with good intensity and wavelength stability. The presence of selenomethionine in the protein was confirmed independently by electrospray mass spectrometry. Before the experiment, a large number of crystals were extensively screened for highest resolution, low mosaicity and low background scatter.

[0193] Terminal radiation-induced diffraction decay was evident in the first crystal to be exposed, which influenced data collection from the second, final SeMet crystal.

[0194] In addition to the three data sets collected from SeMet crystals, a data set was collected from a large native crystal, which had been established to be nearly isomorphous with the SeMet crystals used. In order to have complete but also high resolution data, the same oscillation range was exposed twice, the first for measuring low resolution data (i.e. short exposures), and the second for the highest resolution possible (long exposures). All data were processed using MOSFLM (Leslie, Joint CCP4 and EESF-EACMB Newsletter on Protein Crystallography, Vol.26, Daresbury Laboratory, UK) and scaled with SCALA (Collaborative Computational Project 4. The CCP4 Suite: Programs for Protein Crystallography, Acta Crystallographica, D50, (1994), 760-763).

[0195] The selenium atoms were located using the program SnB (Weeks et al., J. of Applied Crystallography, 32, (1999), 120-124) and their positions refined using SHARP (LaFortelle et al., Methods in Enzymology, 276, (1997), 472-494 and LaFortelle et al., Maximum Likelihood Refinement in a Graphical environment, with SHARP, in CCP4 study week-end: Recent Advances in Phasing, ed. Wilson et al., Daresbury Laboratory, UK). The final model contained 19 selenium sites which were used to provide initial phasing. Solvent flattening and phase extension techniques were used to produce an interpretable electron density map.

[0196] The program O was used for model building. The experimental, solvent flattened electron density map was readily interpretable and secondary structural elements were clearly defined in the electron density bones (calculated with MAPMAN, see Kleywegt et al., Acta Crystallographica, D52, (1996b), 826-828). The main chain of one monomer could be traced nearly continuously, using the secondary structure template building functionality in O, and the selenium atoms identified using SHARP providing guidance for chain-tracing.

[0197] The complete main chain model of monomer A was manually rotated to correspond with the bones of the second monomer (B). Since the relative orientation of the two domains was slightly different in monomer B, it was optimised by rigid body refinement (using REFMAC, see Murshudov et al., Acta Crystallographica, D53, (1997), 24-255), keeping separate the two domains (residues 1-176 and 177-283).

[0198] The model was improved by three iterated cycles of restrained and individual isotropic maximum likelihood refinement with REFMAC (40-1.7D resolution) together with manual rebuilding in O. σ_(A)-weighted 2F_(obs)-F_(calc) and F_(obs)-F_(calc) maps were used (Read, Acta Crystallographica, A42, (1986), 140-149), the former frequently informative even when contoured at only 0.8-0.9 map standard deviations. For difficult parts of the model, maps and models resulting from simulated annealing in CNS (Brunger et al., Acta Crystallographica, D54, (1998), 905-921) were also considered. Ordered water molecules were modelled by automated cycles of water addition and removal by ARP (Perrakis et al., Acta Crystallographica, D55, (1999), 1765-1770) and refinement by REFMAC, with a final cycle of refinement with bulk solvent correction using CNS to ensure good geometry.

[0199] The final model consists of 4290 non-hydrogen protein atoms, and 384 water molecules. All residues were modelled, but electron density was poor for C-terminal residues (A283, B282-3), as well as residues B187-193; the B-factors of these residues are high, approaching 80 Å². Residues A251-259, B63-68 and B251-259, though visible, are also not well ordered and have B-factors approaching 60 Å². Two residues (A4 and A273) have alternative conformations, and 12 surface-exposed side chains are disordered and were modelled as the most common rotamer at zero occupancy.

[0200] Table 3 provides model parameters and refinement statistics for a version of the model which is essentially the same as that of Table 1 but contains more water molecules and also two ethanediol molecules and a Tris molecule. Residues B188-192 of this version of the model were reconstructed using BUSTER (Bricogne, Methods in Enzymology, 276, (1997), 361-423) in its implementation with TNT (Tronrud, Methods in Enzymology, 277, (1997), 306-319) instead of by the symmetry operation described above under “PS Structural Characterization”. The program DDQ (van den Akker et al., Acta Crystallographica, D55, (1999), 206-218) was used to assess local and global accuracy and satisfactory completion of refinement, by considering difference density peaks arising from the final model. σ_(A)-weighted difference maps were calculated in REFMAC, excluding water molecules from the model. Quality of the model and its geometry were assessed by OOPS (Kleywegt et al., OOPS-a-daisy, CCP4/ESF-EACBM Newsletter on Protein Crystallography, 30, (1994), 20-24), PROCHECK (Laskowski et al., J. Applied Crystallography, 26, (1993), 283-291) and WHATCHECK (Hooft et al., Nature, 381, (1996), 272). No serious deviations from expected values are present, and warnings either correspond to well-defined justifiable features or else poorly-visible features that have high B-factors anyway. There are no Ramachandran outliers, and 92.2% of residues lie in most favoured regions of the plot.

[0201] Identification of Likely Active Sites

[0202] Having solved the PS crystal structure it is now evident that in terms of their C_(α) coordinates, the ATP-binding domains of (i) class I amino-acid tRNA synthetases (tRS) (i.e. EtRS from Thermus thermophilus, Nureki et al., Science, 267, (1995) 1958-1965; QtRS from E. coli, Perona et al., Biochemistry, 32, (1993) 8758-8771; MtRS from Thermus aquaticus, Mechulam et al., J. of Molecular Biology, 294, (1999), 1287-1297; and YtRS from Bacillus stearothermophilus, Brick et al., J. of Molecular Biology, 208, (1989), 83-98), (ii) phosphopantetheine adenylyltransferase (PPAT) from E. coli (Izard et al., EMBO Journal, 18, (1999), 2021-2030) and (iii) CTP:glycerol-3-phosphate cytidylyltransferase (CGT) from B. subtilis (Weber et al., Structure with Folding and Design, 7, (1999), 1113-1124) are structurally similar to domain N of PS.

[0203] Since EtRS, QtRS and MtRS are members of the cytidyltransferase superfamily, this confirms the prediction of Bork et al. (Bork et al., Proteins, 22, (1995) 259-266) that PS too is a member of this family.

[0204] More specifically, the particular class of Rossman fold which characterises tRS, CGT and PPAT consists of five β-strands in a central sheet and a cleft between β-strands β1 and β4 at the adenosine-binding site (see FIG. 2c). PS also has these features. In addition, in all four cases strand-β5 is followed by catalytically important residues which form the KMSKS motif discussed below), and for both PS and tRS strand β5 leads directly into the next domain.

[0205] A structure based alignment (shown in FIG. 4) of the amino acid sequences of PS, QtRS, EtRS, YtRS, CGT and PPAT showed that few residues were conserved and sequence identities were low, the highest being 18% identity to CGT. This is also the case between the various tRS sequences themselves.

[0206] However, two sequence motifs, HIGH and KMSKS (Barker et al., FEBS Letters, 145, (1982), 191-193), are conserved in tRS proteins and also in the wider superfamily. From mutational studies (First et al., in Biochemistry, 32, (1993), 13644-13663) these motifs are known to be involved in ATP binding: the HIGH motif binds the adenine portion of ATP (cytidine in CGT) and the KMSKS motif stabilises the β- and γ-phosphate groups. These motifs are also found in PS and correspond respectively to residues 34-37 and 185-189. In contrast to the HIGH motif, the KMSKS motif is only evident in structural alignment, and Bork et al. were unable to identify it in PS with their sequence-based approach. What does appear conserved in the motif, apart from serine at position three, is a requirement for either basic or hydroxyl functionality in the last two amino acids, with the order varying across the superfamily, as the PS structure now shows.

[0207] The location of the bound ATP adenine in the structure of QtRS corresponds to within 2 to 3 Å of the positions of the bound nucleotides in YtRS, PPAT and CGT, i.e. in the cleft between strands β1 and β4 of the Rossman fold and against the top of helix α1 (the location of the HIGH motif). When this domain of QtRS is aligned with domain N of PS the HIGH (actually HDGH in PS) residues line up very well and the QtRS-bound ATP fits nearly perfectly into the same cleft in PS. Despite this excellent match, there is a difference in the positions of the helices ε₁₀7 (in PS) and αI (in QtRS) relative to the Rossman domain. This is the location of the KMSKS motif. However, by changing conservatively the φ/n-angles of residues Val175, Pro176, Ile177 and Met178 which form the PS inter-domain linker main chain, domain C can be rotated sufficiently (30.30) to align the KMSKS residues with their QtRS counterparts and thus involve them in phosphate binding.

[0208]FIG. 5 shows a Connolly surface generated around the proposed PS active sites. It opens besides the ATP ribose group and the walls are formed by fully conserved residues, which are largely hydrophobic but include some polar groups. The catalytically essential Mg²⁺ ion is shown at its most likely position where it is bound to OG_(Ser188), OH_(Tyr71), O^(β1) _(ATP) and O^(γ1) _(ATP) (OG_(Ser188) having been brought into position by the C domain rotation). This is also the proposed Mg²⁺ binding position in PPAT. Furthermore this appears to satisfy a functional requirement, since inspection of the residues that are structurally equivalent to PS Ser188 (FIG. 4) reveals that all tRS structures have lysine at this position (Lys270 in QtRS), whereas PS, CGT and PPAT have serine/threonine. Placing the Mg²⁺ in PS as proposed means that the positive charge in this position is conserved between PS and tRS structures.

[0209] Minimisation, performed as before, of the modelled PS-ATP-Mg²⁺ complex, but with the C terminal domain rotated and additional constraints for the Mg—O bonding distances of 2.05A, gave rise to the PS-ATP binding interactions shown in FIG. 6a. No waters were added so the proposed H bonding network is incomplete. The adenine ring is sandwiched between Gly36 and Gly149, with Val175, Ile177 and Met178 (from strand β5) forming the hydrophobic back of the pocket, and NE2_(His34) and O_(Leu186) forming hydrogen bonds with the N⁷ _(ATP) and N⁶ _(ATP) respectively. The ribose O₂′ is H bonded to both NH_(Gly149) and CO₂ ⁻ _(Asp152). In addition to the positive Mg²⁺ ion, Ser187 and two basic side chains, Lys151 and Arg189, bind the phosphate groups. This involvement of Arg189, which follows naturally from the modelled domain movement, implies that PS employs the KMSKS residues in a novel way, since in neither QtRS nor CGT does the last KMSKS residue bind y-phosphate.

[0210] For most enzymes that bind ATP and the substrate, the apo-enzyme has an open structure that is closed by “hinge bending” when substrates bind, so that water is excluded from the active site during catalysis. PS contains a similar domain flexibility, since in the crystal structure, the orientation of the C terminal domain relative to the N terminal domain differs between subunits A and B of PS, due to rotations about residues 176 and 177. Furthermore, crystals of PS are fragile and dissolve when ATP is included in the stabilising solution.

[0211] In the model for ATP binding by PS proposed above, the changes in the torsion angle required to achieve the domain reorientation are small, lead to no unfavourable steric interactions (only Met178 requires repositioning), and do not violate backbone torsion angle restrictions. The conserved residues 187-189 are structurally equivalent to the phosphate binding motif in QtRS, EtRS and CGT structures (FIG. 4), directly following strand β5 and forming the end of a short β hairpin and the N terminus of a helix (3₁₀ in PS); the NH groups at the positive pole of the helix dipole would enhance phosphate binding when aligned as in QtRS. In QtTS, CGT and PPAT these helices and strands are in similar relative positions, with the bound triphosphates of QtRS and CGT in very similar horseshoe conformations. Alignment of the KMSKS residues in PS with those from QtRS and CGT brings them into closer proximity with the substrate phosphates. The resulting hydrophobic cavity accommodates adenine better, and there is increased positive charge available to stabilise the phosphate moiety.

[0212] Although the positions of the KMSKS residues differ from one another in the available tRS structures, only QtRS, with tRNA bound, is considered to represent the conformation that stabilises the transition state of the adenylation reaction (First et al., and Schmitt et al., J. Mol. Biol., 242, (1994), 566-576). In contrast, the observed position of the motif in PS corresponds to that in EtRS, which has neither nucleotide nor tRNA bound and is therefore unlikely to be in the active conformation. The proposed domain movement shifts the KMSKS residues in PS from the EtRS-like to the QtRS-like position; liganded and unliganded tryptophan tRS has also been shown to have such differing domain orientations (Ilyin et al., Protein Sci., 9, (2000), 218-231).

[0213] Slightly more speculatively, the most favourable conformer of pantoate is shown positioned in a cavity where it appears to satisfy the hydrophobic and hydrogen-bonding interactions of the substrate, as well as being suitably positioned for attack on ATP. The walls of the cavity are formed by fully conserved and predominantly hydrophobic residues.

[0214] The PS-pantoate binding interactions are shown in FIG. 6b. Pro28, Met30, Ile133, Val134 and Leu137 provide hydrophobic interactions for the two methyl groups, and H bond interactions are available for the hydroxyl and carboxylate groups. Minimisation, as described previously, of the entire complex (PS, ATP, Mg²⁺ and pantoate) positions one of the pantoate carboxylate oxygens within 3.8 Å of the α-phosphate of ATP, in a geometry appropriate for the reaction to proceed.

[0215] The tight binding of pantoate is consistent with the observation that pantoate analogues are not processed by PS if there is more than one additional methyl(ene) group attached to the existing methyl groups (Wieland et al., Biochem. Z., 339, (1963), 1-7). Additionally, the respective nucleophilic aminoacyl groups bind in equivalent sites on QtRS (Rath et al., Structure, 6, (1998), 439-449) and YtRS (Brick et al.).

[0216] Binding positions for β-alanine may also be proposed, but with less certainty than the binding positions of ATP and pantoate. For example, the β-alanine carboxylate may bind in a conserved, positively charged pocket to Arg123, with Met30, Phe62 and Tyr71 providing a hydrophobic patch to accommodate the two β-alanine methylene groups, and His126 being suitably positioned to deprotonate the NH₃ ⁺ group.

[0217] A list of the residues which line the binding pockets is provided in Table 4. Some or all of these residues may be used to model PS active sites in the various aspects of the invention discussed above.

[0218] In summary, despite the very low levels of primary sequence identity between members of the superfamily, the determination of the PS structure and conservation of structural domains has allowed detailed insights into substrate binding.

[0219] Structure-Based Drug Design

[0220] Determination of the 3D structure of PS provides important information about the likely active sites of PS, particularly when comparisons are made with similar enzymes. This information may then be used for rational design of PS inhibitors, e.g. by computational techniques which identify possible binding ligands for the active sites, by enabling linked-fragment approaches to drug design, and by enabling the identification and location of bound ligands using X-ray crystallographic analysis. These techniques are discussed in more detail below. Greer et al. mentioned above describes an iterative approach to ligand design based on repeated sequences of computer modelling, protein-ligand complex formation and X-ray analysis. Thus novel thymidylate synthase inhibitor series were designed de novo by Greer et al., and PS inhibitors may also be designed in the this way. More specifically, using e.g. GRID on the solved 3D structure of PS, a ligand (e.g. a potential inhibitor) for PS may be designed that complements the functionalities of the PS active site(s). The ligand can then be synthesised, formed into a complex with PS, and the complex then analysed by X-ray crystallography to identify the actual position of the bound ligand. The structure and/or functional groups of the ligand can then be adjusted, if necessary, in view of the results of the X-ray analysis, and the synthesis and analysis sequence repeated until an optimised ligand is obtained. Related approaches to structure-based drug design are also discussed in Bohacek et al., Medicinal Research Reviews, Vol.16, (1996), 3-50.

[0221] As a result of the determination of the PS 3D structure, more purely computational techniques for rational drug design may also be used to design PS inhibitors (for an overview of these techniques see e.g. Walters et al. mentioned above). For example, automated ligand-receptor docking programs (discussed e.g. by Jones et al. in Current Opinion in Biotechnology, Vol.6, (1995), 652-656) which require accurate information on the atomic coordinates of target receptors may be used to design potential PS inhibitors.

[0222] Linked-fragment approaches to drug design also require accurate information on the atomic coordinates of target receptors. The basic idea behind these approaches is to determine (computationally or experimentally) the binding locations of plural ligands to a target molecule, and then construct a molecular scaffold to connect the ligands together in such a way that their relative binding positions are preserved. The ligands may be provided computationally and modelled in a computer system, or provided in an experimental setting, wherein crystals according to the invention are provided and a plurality of ligands soaked separately or in mixed pools into the crystal prior to X-ray analysis and determination of their location.

[0223] The binding site of two or more ligands are determined and may be connected to form a potential lead compound that can be further refined using e.g. the iterative technique of Greer et al. For a virtual linked-fragment approach see Verlinde et al., J. of Computer-Aided Molecular Design, 6, (1992), 131-147, and for NMR and X-ray approaches see Shuker et al., Science, 274, (1996), 1531-1534 and Stout et al., Structure, 6, (1998), 839-848. The use of these approaches to design PS inhibitors is made possible by the determination of the PS structure.

[0224] Many of the techniques and approaches to structure-based drug design described above rely at some stage on X-ray analysis to identify the binding position of a ligand in a ligand-protein complex. A common way of doing this is to perform X-ray crystallography on the complex, produce a difference Fourier electron density map, and associate a particular pattern of electron density with the ligand. However, in order to produce the map (as explained e.g. by Blundell et al. mentioned above) it is necessary to know beforehand the protein 3D structure (or at least the protein structure factors). Therefore, determination of the PS structure also allows difference Fourier electron density maps of PS-ligand complexes to be produced, which can greatly assist the process of rational drug design.

[0225] The approaches to structure-based drug design described above all require initial identification of possible compounds for interaction with target bio-molecule (in this case PS). Sometimes these compounds are known e.g. from the research literature. However, when they are not, or when novel compounds are wanted, a first stage of the drug design program may involve computer-based in silico screening of compound databases (such as the Cambridge Structural Database) with the aim of identifying compounds which interact with the active site or sites of the target bio-molecule. Screening selection criteria may be based on pharmacokinetic properties such as metabolic stability and toxicity. However, determination of the PS structure allows the architecture and chemical nature of each PS active site to be identified, which in turn allows the geometric and functional constraints of a descriptor for the potential modulator of PS activity to be derived. The descriptor is, therefore, a type of virtual 3-D pharmacophore, which can also be used as selection criteria or filter for database screening.

[0226] Compounds which have a chemical structure selected using the methods of the invention described herein, wherein said compounds are PS modulators, form a further aspect of the invention. Such compounds may be used in methods of medical treatments, such as in the treatment of bacterial infections in the human or animal body. The compounds may be used alone or in conjunction with other anti-bacterial compounds to enhance their effect.

[0227] While the invention has been described in conjunction with the exemplary embodiments described above, many equivalent modifications and variations will be apparent to those skilled in the art when given this disclosure. Accordingly, the exemplary embodiments of the invention set forth are considered to be illustrative and not limiting. Various changes to the described embodiments may be made without departing from the spirit and scope of the invention.

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[0280] Wieland et al., Biochem. Z., 339, (1963), 1-7. TABLE 1 REMARK Written by O version 6.2.1 REMARK Sun Dec 19 17:28:32 1999 CRYST1 66.031 78.075 77.126 90.00 103.71 90.00 ORIGX1 1.000000 0.000000 0.000000 0.00000 ORIGX2 0.000000 1.000000 0.000000 0.00000 ORIGX3 0.000000 0.000000 1.000000 0.00000 SCALE1 0.015144 0.000000 0.003694 0.00000 SCALE2 0.000000 0.012808 0.000000 0.00000 SCALE3 0.000000 0.000000 0.013346 0.00000 Atom Atomic Monomer A type X Y Z Occ. B No. ATOM 1 N MET A 1 21.480 5.652 9.350 1.00 40.77 7 ATOM 2 CA MET A 1 22.828 6.214 9.115 1.00 37.51 6 ATOM 3 C MET A 1 23.471 6.721 10.394 1.00 37.12 6 ATOM 4 O MET A 1 22.954 7.659 10.999 1.00 37.52 8 ATOM 5 CB MET A 1 22.777 7.385 8.130 1.00 35.78 6 ATOM 6 CG MET A 1 24.222 7.748 7.741 1.00 33.60 6 ATOM 7 SD MET A 1 24.158 8.882 6.335 1.00 30.36 16 ATOM 8 CE MET A 1 23.874 10.429 7.197 1.00 27.91 6 ATOM 9 N LEU A 2 24.565 6.125 10.835 1.00 33.76 7 ATOM 10 CA LEU A 2 25.238 6.573 12.014 1.00 33.24 6 ATOM 11 C LEU A 2 26.150 7.745 11.696 1.00 32.31 6 ATOM 12 O LEU A 2 26.856 7.637 10.679 1.00 31.54 8 ATOM 13 CB LEU A 2 26.138 5.467 12.571 1.00 36.11 6 ATOM 14 CG LEU A 2 25.578 4.098 12.886 1.00 40.23 6 ATOM 15 CD1 LEU A 2 26.741 3.164 13.253 1.00 39.01 6 ATOM 16 CD2 LEU A 2 24.566 4.121 14.018 1.00 40.87 6 ATOM 17 N ILE A 3 26.233 8.778 12.481 1.00 30.54 7 ATOM 18 CA ILE A 3 27.148 9.869 12.303 1.00 30.81 6 ATOM 19 C ILE A 3 28.090 9.801 13.509 1.00 31.50 6 ATOM 20 O ILE A 3 27.616 9.918 14.642 1.00 31.89 8 ATOM 21 CB ILE A 3 26.523 11.280 12.249 1.00 31.52 6 ATOM 22 CG1 ILE A 3 25.579 11.383 11.041 1.00 34.35 6 ATOM 23 CG2 ILE A 3 27.610 12.348 12.227 1.00 33.27 6 ATOM 24 CD1 ILE A 3 24.913 12.769 11.018 1.00 34.98 6 ATOM 25 N ILE A 4 29.350 9.493 13.296 1.00 26.66 7 ATOM 26 CA ILE A 4 30.352 9.345 14.340 1.00 27.86 6 ATOM 27 C ILE A 4 31.314 10.510 14.337 1.00 28.36 6 ATOM 28 O ILE A 4 31.896 10.956 13.322 1.00 26.38 8 ATOM 29 CB ILE A 4 31.105 7.998 14.143 1.00 27.57 6 ATOM 30 CG1 ILE A 4 30.125 6.847 13.972 0.50 27.40 6 ATOM 31 CG2 ILE A 4 32.067 7.779 15.312 0.50 26.53 6 ATOM 32 CD1 ILE A 4 29.201 6.526 15.113 0.50 28.00 6 ATOM 33 N GLU A 5 31.633 11.053 15.537 1.00 25.12 7 ATOM 34 CA GLU A 5 32.526 12.186 15.655 1.00 28.91 6 ATOM 35 C GLU A 5 33.843 11.934 16.357 1.00 26.18 6 ATOM 36 O GLU A 5 34.724 12.779 16.300 1.00 27.45 8 ATOM 37 CB GLU A 5 31.769 13.303 16.441 1.00 31.10 6 ATOM 38 CG GLU A 5 30.611 13.871 15.627 1.00 34.62 6 ATOM 39 CD GLU A 5 29.795 14.929 16.355 1.00 40.38 6 ATOM 40 OE1 GLU A 5 30.263 15.579 17.306 1.00 41.78 8 ATOM 41 OE2 GLU A 5 28.625 15.153 15.971 1.00 43.11 8 ATOM 42 N THR A 6 33.976 10.823 17.094 1.00 27.41 7 ATOM 43 CA THR A 6 35.188 10.587 17.848 1.00 27.21 6 ATOM 44 C THR A 6 35.969 9.345 17.384 1.00 26.94 6 ATOM 45 O THR A 6 35.294 8.397 16.960 1.00 25.74 8 ATOM 46 CB THR A 6 34.867 10.400 19.351 1.00 29.81 6 ATOM 47 OG1 THR A 6 34.175 9.170 19.608 1.00 30.13 8 ATOM 48 CG2 THR A 6 33.967 11.528 19.852 1.00 29.59 6 ATOM 49 N LEU A 7 37.249 9.359 17.679 1.00 27.76 7 ATOM 50 CA LEU A 7 38.052 8.175 17.280 1.00 27.99 6 ATOM 51 C LEU A 7 37.684 6.899 18.006 1.00 29.61 6 ATOM 52 O LEU A 7 37.546 5.845 17.381 1.00 26.94 8 ATOM 53 CB LEU A 7 39.526 8.515 17.460 1.00 28.02 6 ATOM 54 CG LEU A 7 40.011 9.725 16.678 1.00 31.71 6 ATOM 55 CD1 LEU A 7 41.523 9.840 16.799 1.00 34.04 6 ATOM 56 CD2 LEU A 7 39.612 9.641 15.219 1.00 32.76 6 ATOM 57 N PRO A 8 37.434 6.913 19.313 1.00 30.58 7 ATOM 58 CA PRO A 8 37.081 5.687 20.013 1.00 29.86 6 ATOM 59 C PRO A 8 35.814 5.062 19.505 1.00 28.23 6 ATOM 60 O PRO A 8 35.701 3.845 19.394 1.00 25.90 8 ATOM 61 CB PRO A 8 37.001 6.107 21.485 1.00 31.83 6 ATOM 62 CG PRO A 8 37.816 7.345 21.593 1.00 31.44 6 ATOM 63 CD PRO A 8 37.601 8.053 20.243 1.00 30.62 6 ATOM 64 N LEU A 9 34.754 5.838 19.239 1.00 27.49 7 ATOM 65 CA LEU A 9 33.489 5.349 18.746 1.00 28.03 6 ATOM 66 C LEU A 9 33.625 4.896 17.281 1.00 25.69 6 ATOM 67 O LEU A 9 32.960 3.907 16.978 1.00 26.00 8 ATOM 68 CB LEU A 9 32.376 6.393 18.920 1.00 31.67 6 ATOM 69 CG LEU A 9 32.089 6.741 20.400 1.00 35.64 6 ATOM 70 CD1 LEU A 9 31.037 7.824 20.573 1.00 35.73 6 ATOM 71 CD2 LEU A 9 31.636 5.493 21.154 1.00 37.26 6 ATOM 72 N LEU A 10 34.532 5.512 16.526 1.00 25.45 7 ATOM 73 CA LEU A 10 34.763 5.045 15.154 1.00 23.19 6 ATOM 74 C LEU A 10 35.461 3.678 15.228 1.00 23.87 6 ATOM 75 O LEU A 10 35.017 2.730 14.592 1.00 23.85 8 ATOM 76 CB LEU A 10 35.577 6.082 14.350 1.00 21.87 6 ATOM 77 CG LEU A 10 36.012 5.560 12.953 1.00 22.51 6 ATOM 78 CD1 LEU A 10 34.829 5.397 12.007 1.00 22.75 6 ATOM 79 CD2 LEU A 10 37.072 6.488 12.337 1.00 23.02 6 ATOM 80 N ARG A 11 36.423 3.571 16.150 1.00 25.14 7 ATOM 81 CA ARG A 11 37.191 2.304 16.232 1.00 28.37 6 ATOM 82 C ARG A 11 36.236 1.209 16.642 1.00 29.20 6 ATOM 83 O ARG A 11 36.288 0.113 16.066 1.00 27.74 8 ATOM 84 CB ARG A 11 38.399 2.556 17.142 1.00 31.48 6 ATOM 85 CG ARG A 11 39.141 1.279 17.544 1.00 36.42 6 ATOM 86 CD ARG A 11 40.384 1.586 18.401 1.00 40.76 6 ATOM 87 NE ARG A 11 40.948 0.327 18.857 1.00 44.29 7 ATOM 88 CZ ARG A 11 40.627 −0.524 19.819 1.00 45.48 6 ATOM 89 NH1 ARG A 11 39.610 −0.297 20.644 1.00 47.34 7 ATOM 90 NH2 ARG A 11 41.306 −1.656 20.008 1.00 45.04 7 ATOM 91 N GLN A 12 35.347 1.474 17.591 1.00 26.32 7 ATOM 92 CA GLN A 12 34.364 0.453 17.968 1.00 28.52 6 ATOM 93 C GLN A 12 33.550 −0.050 16.798 1.00 27.48 6 ATOM 94 O GLN A 12 33.340 −1.248 16.579 1.00 25.61 8 ATOM 95 CB GLN A 12 33.450 1.032 19.051 1.00 30.81 6 ATOM 96 CG GLN A 12 32.364 0.022 19.483 1.00 34.43 6 ATOM 97 CD GLN A 12 31.513 0.662 20.570 1.00 37.80 6 ATOM 98 OE1 GLN A 12 31.804 0.354 21.743 1.00 43.75 8 ATOM 99 NE2 GLN A 12 30.545 1.495 20.293 1.00 38.11 7 ATOM 100 N GLN A 13 32.938 0.879 16.025 1.00 25.56 7 ATOM 101 CA GLN A 13 32.110 0.497 14.901 1.00 24.82 6 ATOM 102 C GLN A 13 32.889 −0.235 13.804 1.00 23.46 6 ATOM 103 O GLN A 13 32.360 −1.209 13.326 1.00 24.23 8 ATOM 104 CB GLN A 13 31.427 1.706 14.213 1.00 28.90 6 ATOM 105 CG GLN A 13 30.471 2.397 15.154 1.00 34.73 6 ATOM 106 CD GLN A 13 29.201 1.611 15.405 1.00 37.69 6 ATOM 107 OE1 GLN A 13 28.697 0.913 14.519 1.00 40.12 8 ATOM 108 NE2 GLN A 13 28.765 1.760 16.646 1.00 39.64 7 ATOM 109 N ILE A 14 34.075 0.258 13.493 1.00 21.48 7 ATOM 110 CA ILE A 14 34.904 −0.413 12.482 1.00 23.36 6 ATOM 111 C ILE A 14 35.252 −1.833 12.978 1.00 23.78 6 ATOM 112 O ILE A 14 35.100 −2.754 12.163 1.00 24.98 8 ATOM 113 CB ILE A 14 36.157 0.388 12.154 1.00 24.05 6 ATOM 114 CG1 ILE A 14 35.752 1.756 11.492 1.00 23.68 6 ATOM 115 CG2 ILE A 14 37.152 −0.372 11.258 1.00 23.44 6 ATOM 116 CD1 ILE A 14 34.981 1.571 10.185 1.00 22.33 6 ATOM 117 N ARG A 15 35.691 −1.946 14.210 1.00 24.68 7 ATOM 118 CA ARG A 15 36.062 −3.331 14.658 1.00 24.36 6 ATOM 119 C ARG A 15 34.868 −4.230 14.500 1.00 24.62 6 ATOM 120 O ARG A 15 34.925 −5.358 13.991 1.00 26.61 8 ATOM 121 CB ARG A 15 36.618 −3.304 16.087 1.00 24.77 6 ATOM 122 CG ARG A 15 38.037 −2.760 16.169 1.00 29.78 6 ATOM 123 CD ARG A 15 38.488 −2.556 17.609 1.00 31.54 6 ATOM 124 NE ARG A 15 38.632 −3.872 18.241 1.00 34.58 7 ATOM 125 CZ ARG A 15 39.603 −4.741 17.996 1.00 36.36 6 ATOM 126 NH1 ARG A 15 40.588 −4.484 17.142 1.00 37.87 7 ATOM 127 NH2 ARG A 15 39.609 −5.896 18.638 1.00 37.41 7 ATOM 128 N ARG A 16 33.681 −3.788 14.925 1.00 23.16 7 ATOM 129 CA ARG A 16 32.495 −4.643 14.843 1.00 24.97 6 ATOM 130 C ARG A 16 32.091 −5.007 13.453 1.00 26.58 6 ATOM 131 O ARG A 16 31.688 −6.112 13.134 1.00 25.54 8 ATOM 132 CB ARG A 16 31.335 −3.905 15.565 1.00 26.81 6 ATOM 133 CG ARG A 16 31.739 −3.858 17.037 1.00 30.82 6 ATOM 134 CD ARG A 16 30.609 −3.393 17.953 1.00 35.27 6 ATOM 135 NE ARG A 16 31.145 −3.440 19.331 1.00 38.72 7 ATOM 136 CZ ARG A 16 30.380 −3.407 20.431 1.00 41.50 6 ATOM 137 NH1 ARG A 16 29.057 −3.350 20.279 1.00 41.64 7 ATOM 138 NH2 ARG A 16 30.986 −3.478 21.616 1.00 40.81 7 ATOM 139 N LEU A 17 32.236 −4.016 12.503 1.00 25.60 7 ATOM 140 CA LEU A 17 31.869 −4.342 11.148 1.00 25.51 6 ATOM 141 C LEU A 17 32.796 −5.382 10.547 1.00 25.77 6 ATOM 142 O LEU A 17 32.287 −6.296 9.882 1.00 27.72 8 ATOM 143 CB LEU A 17 31.929 −3.067 10.251 1.00 26.53 6 ATOM 144 CG LEU A 17 30.763 −2.131 10.574 1.00 28.03 6 ATOM 145 CD1 LEU A 17 31.127 −0.707 10.125 1.00 29.84 6 ATOM 146 CD2 LEU A 17 29.455 −2.554 9.941 1.00 30.48 6 ATOM 147 N ARG A 18 34.062 −5.187 10.811 1.00 25.72 7 ATOM 148 CA ARG A 18 35.021 −6.172 10.278 1.00 26.50 6 ATOM 149 C ARG A 18 34.894 −7.544 10.989 1.00 27.79 6 ATOM 150 O ARG A 18 34.993 −8.564 10.329 1.00 26.32 8 ATOM 151 CB ARG A 18 36.436 −5.665 10.405 1.00 28.86 6 ATOM 152 CG ARG A 18 36.506 −4.291 9.685 1.00 31.17 6 ATOM 153 CD ARG A 18 37.972 −4.010 9.471 1.00 36.04 6 ATOM 154 NE ARG A 18 38.502 −4.834 8.364 1.00 39.73 7 ATOM 155 CZ ARG A 18 39.788 −5.197 8.409 1.00 41.34 6 ATOM 156 NH1 ARG A 18 40.523 −4.806 9.456 1.00 42.67 7 ATOM 157 NH2 ARG A 18 40.324 −5.921 7.432 1.00 41.84 7 ATOM 158 N MET A 19 34.537 −7.458 12.259 1.00 25.78 7 ATOM 159 CA MET A 19 34.344 −8.735 13.010 1.00 27.53 6 ATOM 160 C MET A 19 33.230 −9.524 12.371 1.00 26.64 6 ATOM 161 O MET A 19 33.236 −10.747 12.181 1.00 25.81 8 ATOM 162 CB MET A 19 34.097 −8.377 14.473 1.00 24.76 6 ATOM 163 CG MET A 19 33.680 −9.547 15.350 1.00 26.07 6 ATOM 164 SD MET A 19 31.960 −10.075 15.286 1.00 24.59 16 ATOM 165 CE MET A 19 31.123 −8.581 15.796 1.00 28.15 6 ATOM 166 N GLU A 20 32.202 −8.844 11.855 1.00 28.38 7 ATOM 167 CA GLU A 20 31.083 −9.471 11.156 1.00 28.35 6 ATOM 168 C GLU A 20 31.345 −9.875 9.720 1.00 31.76 6 ATOM 169 O GLU A 20 30.395 −10.362 9.077 1.00 32.53 8 ATOM 170 CB GLU A 20 29.874 −8.502 11.103 1.00 30.90 6 ATOM 171 CG GLU A 20 29.474 −8.103 12.493 1.00 31.14 6 ATOM 172 N GLY A 21 32.531 −9.676 9.217 1.00 29.46 7 ATOM 173 CA GLY A 21 32.968 −10.045 7.901 1.00 30.44 6 ATOM 174 C GLY A 21 32.503 −9.016 6.844 1.00 28.10 6 ATOM 175 O GLY A 21 32.465 −9.457 5.705 1.00 30.38 8 ATOM 176 N LYS A 22 32.195 −7.815 7.269 1.00 27.01 7 ATOM 177 CA LYS A 22 31.684 −6.909 6.184 1.00 26.80 6 ATOM 178 C LYS A 22 32.855 −6.293 5.441 1.00 26.41 6 ATOM 179 O LYS A 22 33.844 −5.944 6.097 1.00 27.41 8 ATOM 180 CB LYS A 22 30.773 −5.883 6.825 1.00 27.50 6 ATOM 181 CG LYS A 22 29.392 −6.529 7.152 1.00 32.21 6 ATOM 182 CD LYS A 22 28.721 −5.570 8.118 1.00 37.87 6 ATOM 183 CE LYS A 22 27.207 −5.752 8.159 1.00 42.38 6 ATOM 184 NZ LYS A 22 26.574 −4.400 8.447 1.00 46.00 7 ATOM 185 N ARG A 23 32.737 −6.159 4.128 1.00 26.60 7 ATOM 186 CA ARG A 23 33.781 −5.503 3.325 1.00 27.62 6 ATOM 187 C ARG A 23 33.468 −4.008 3.350 1.00 25.54 6 ATOM 188 O ARG A 23 32.293 −3.677 3.209 1.00 25.62 8 ATOM 189 CB ARG A 23 33.784 −6.101 1.934 1.00 31.46 6 ATOM 190 CG ARG A 23 34.506 −5.433 0.801 1.00 39.27 6 ATOM 191 CD ARG A 23 34.206 −5.965 −0.610 1.00 43.15 6 ATOM 192 NE ARG A 23 35.366 −5.731 −1.466 1.00 45.63 7 ATOM 193 CZ ARG A 23 36.577 −6.268 −1.262 1.00 46.18 6 ATOM 194 NH1 ARG A 23 36.841 −7.101 −0.272 1.00 47.31 7 ATOM 195 NH2 ARG A 23 37.537 −5.954 −2.117 1.00 48.28 7 ATOM 196 N VAL A 24 34.412 −3.165 3.697 1.00 23.62 7 ATOM 197 CA VAL A 24 34.196 −1.743 3.900 1.00 22.06 6 ATOM 198 C VAL A 24 34.785 −0.891 2.782 1.00 17.49 6 ATOM 199 O VAL A 24 35.924 −1.166 2.392 1.00 18.13 8 ATOM 200 CB VAL A 24 34.830 −1.279 5.218 1.00 22.91 6 ATOM 201 CG1 VAL A 24 34.677 0.198 5.452 1.00 24.86 6 ATOM 202 CG2 VAL A 24 34.173 −2.010 6.405 1.00 24.10 6 ATOM 203 N ALA A 25 34.023 0.099 2.315 1.00 17.82 7 ATOM 204 CA ALA A 25 34.597 0.939 1.279 1.00 18.16 6 ATOM 205 C ALA A 25 34.593 2.272 2.004 1.00 18.48 6 ATOM 206 O ALA A 25 33.673 2.667 2.768 1.00 22.08 8 ATOM 207 CB ALA A 25 33.863 1.032 −0.030 1.00 20.30 6 ATOM 208 N LEU A 26 35.579 3.142 1.726 1.00 16.71 7 ATOM 209 CA LEU A 26 35.791 4.438 2.266 1.00 16.65 6 ATOM 210 C LEU A 26 35.819 5.507 1.152 1.00 17.57 6 ATOM 211 O LEU A 26 36.497 5.321 0.146 1.00 18.90 8 ATOM 212 CB LEU A 26 37.120 4.628 3.038 1.00 18.22 6 ATOM 213 CG LEU A 26 37.458 6.066 3.461 1.00 18.69 6 ATOM 214 CD1 LEU A 26 36.500 6.657 4.511 1.00 20.43 6 ATOM 215 CD2 LEU A 26 38.887 6.061 4.006 1.00 20.45 6 ATOM 216 N VAL A 27 35.065 6.569 1.318 1.00 16.54 7 ATOM 217 CA VAL A 27 35.028 7.712 0.418 1.00 16.69 6 ATOM 218 C VAL A 27 35.493 8.915 1.208 1.00 15.96 6 ATOM 219 O VAL A 27 34.643 9.495 1.891 1.00 17.62 8 ATOM 220 CB VAL A 27 33.636 8.038 −0.196 1.00 18.00 6 ATOM 221 CG1 VAL A 27 33.738 9.238 −1.157 1.00 21.63 6 ATOM 222 CG2 VAL A 27 33.057 6.801 −0.869 1.00 20.05 6 ATOM 223 N PRO A 28 36.728 9.403 1.100 1.00 18.63 7 ATOM 224 CA PRO A 28 37.265 10.543 1.776 1.00 19.42 6 ATOM 225 C PRO A 28 36.814 11.864 1.198 1.00 20.36 6 ATOM 226 O PRO A 28 36.941 11.994 −0.024 1.00 21.38 8 ATOM 227 CB PRO A 28 38.775 10.466 1.589 1.00 23.04 6 ATOM 228 CG PRO A 28 39.036 9.147 0.945 1.00 23.71 6 ATOM 229 CD PRO A 28 37.765 8.641 0.309 1.00 19.69 6 ATOM 230 N THR A 29 36.209 12.765 1.957 1.00 20.05 7 ATOM 231 CA THR A 29 35.752 14.046 1.426 1.00 20.41 6 ATOM 232 C THR A 29 36.036 15.159 2.439 1.00 18.55 6 ATOM 233 O THR A 29 36.271 14.922 3.618 1.00 19.34 8 ATOM 234 CB THR A 29 34.254 14.069 1.053 1.00 21.16 6 ATOM 235 OG1 THR A 29 33.512 14.439 2.242 1.00 19.82 8 ATOM 236 CG2 THR A 29 33.658 12.762 0.537 1.00 20.33 6 ATOM 237 N MET A 30 35.897 16.391 2.003 1.00 20.47 7 ATOM 238 CA MET A 30 35.998 17.616 2.811 1.00 20.82 6 ATOM 239 C MET A 30 34.587 18.281 2.815 1.00 23.33 6 ATOM 240 O MET A 30 34.465 19.488 3.115 1.00 23.42 8 ATOM 241 CB MET A 30 37.065 18.623 2.375 1.00 21.06 6 ATOM 242 CG MET A 30 38.446 17.925 2.357 1.00 21.02 6 ATOM 243 SD MET A 30 39.740 19.108 2.816 1.00 24.24 16 ATOM 244 CE MET A 30 39.431 20.461 1.687 1.00 26.95 6 ATOM 245 N GLY A 31 33.576 17.477 2.616 1.00 21.21 7 ATOM 246 CA GLY A 31 32.189 17.985 2.705 1.00 24.38 6 ATOM 247 C GLY A 31 31.835 18.946 1.563 1.00 24.71 6 ATOM 248 O GLY A 31 32.498 18.909 0.524 1.00 22.94 8 ATOM 249 N ASN A 32 30.712 19.650 1.637 1.00 24.08 7 ATOM 250 CA ASN A 32 30.269 20.550 0.552 1.00 22.88 6 ATOM 251 C ASN A 32 29.995 19.636 −0.655 1.00 22.70 6 ATOM 252 O ASN A 32 30.519 19.801 −1.762 1.00 25.35 8 ATOM 253 CB ASN A 32 31.269 21.654 0.253 1.00 27.38 6 ATOM 254 CG ASN A 32 30.612 22.708 −0.658 1.00 31.01 6 ATOM 255 OD1 ASN A 32 29.390 22.842 −0.531 1.00 33.26 8 ATOM 256 ND2 ASN A 32 31.392 23.283 −1.538 1.00 31.51 7 ATOM 257 N LEU A 33 29.250 18.551 −0.428 1.00 22.17 7 ATOM 258 CA LEU A 33 29.111 17.438 −1.343 1.00 20.92 6 ATOM 259 C LEU A 33 28.300 17.796 −2.594 1.00 23.49 6 ATOM 260 O LEU A 33 27.325 18.519 −2.397 1.00 25.06 8 ATOM 261 CB LEU A 33 28.479 16.200 −0.668 1.00 21.06 6 ATOM 262 CG LEU A 33 29.372 15.713 0.501 1.00 21.76 6 ATOM 263 CD1 LEU A 33 28.821 14.431 1.108 1.00 24.92 6 ATOM 264 CD2 LEU A 33 30.834 15.495 0.073 1.00 21.13 6 ATOM 265 N HIS A 34 28.691 17.217 −3.706 1.00 21.31 7 ATOM 266 CA HIS A 34 27.929 17.454 −4.953 1.00 19.68 6 ATOM 267 C HIS A 34 27.793 16.165 −5.698 1.00 21.69 6 ATOM 268 O HIS A 34 28.073 15.035 −5.218 1.00 21.01 8 ATOM 269 CB HIS A 34 28.648 18.575 −5.722 1.00 20.00 6 ATOM 270 CG HIS A 34 30.062 18.267 −6.078 1.00 23.69 6 ATOM 271 ND1 HIS A 34 30.449 17.170 −6.770 1.00 26.07 7 ATOM 272 CD2 HIS A 34 31.211 18.953 −5.778 1.00 26.19 6 ATOM 273 CE1 HIS A 34 31.776 17.161 −6.890 1.00 27.03 6 ATOM 274 NE2 HIS A 34 32.262 18.221 −6.296 1.00 27.65 7 ATOM 275 N ASP A 35 27.277 16.218 −6.957 1.00 20.96 7 ATOM 276 CA ASP A 35 26.992 15.008 −7.685 1.00 21.21 6 ATOM 277 C ASP A 35 28.213 14.132 −7.962 1.00 20.16 6 ATOM 278 O ASP A 35 28.006 12.921 −8.079 1.00 22.17 8 ATOM 279 CB ASP A 35 26.386 15.393 −9.061 1.00 23.09 6 ATOM 280 CG ASP A 35 24.959 15.842 −8.957 1.00 26.28 6 ATOM 281 OD1 ASP A 35 24.273 15.662 −7.929 1.00 27.10 8 ATOM 282 OD2 ASP A 35 24.439 16.326 −10.018 1.00 25.60 8 ATOM 283 N GLY A 36 29.375 14.766 −8.056 1.00 21.98 7 ATOM 284 CA GLY A 36 30.620 14.030 −8.244 1.00 21.77 6 ATOM 285 C GLY A 36 30.786 13.041 −7.065 1.00 22.77 6 ATOM 286 O GLY A 36 31.157 11.870 −7.245 1.00 22.33 8 ATOM 287 N HIS A 37 30.620 13.573 −5.849 1.00 22.48 7 ATOM 288 CA HIS A 37 30.753 12.759 −4.642 1.00 19.90 6 ATOM 289 C HIS A 37 29.688 11.715 −4.564 1.00 20.48 6 ATOM 290 O HIS A 37 29.886 10.568 −4.111 1.00 20.51 8 ATOM 291 CB HIS A 37 30.659 13.645 −3.371 1.00 20.77 6 ATOM 292 CG HIS A 37 31.604 14.773 −3.310 1.00 23.28 6 ATOM 293 ND1 HIS A 37 32.947 14.667 −2.929 1.00 28.53 7 ATOM 294 CD2 HIS A 37 31.407 16.089 −3.544 1.00 19.82 6 ATOM 295 CE1 HIS A 37 33.536 15.843 −2.870 1.00 23.53 6 ATOM 296 NE2 HIS A 37 32.585 16.736 −3.250 1.00 26.84 7 ATOM 297 N MET A 38 28.469 11.976 −5.080 1.00 19.18 7 ATOM 298 CA MET A 38 27.409 10.961 −5.035 1.00 19.76 6 ATOM 299 C MET A 38 27.795 9.798 −5.955 1.00 22.39 6 ATOM 300 O MET A 38 27.476 8.670 −5.614 1.00 21.94 8 ATOM 301 CB MET A 38 26.038 11.520 −5.422 1.00 23.14 6 ATOM 302 CG MET A 38 25.482 12.594 −4.447 1.00 25.87 6 ATOM 303 SD MET A 38 25.332 11.996 −2.726 1.00 28.93 16 ATOM 304 CE MET A 38 26.690 12.846 −1.980 1.00 25.74 6 ATOM 305 N LYS A 39 28.493 10.034 −7.069 1.00 19.54 7 ATOM 306 CA LYS A 39 28.943 8.945 −7.921 1.00 21.23 6 ATOM 307 C LYS A 39 29.995 8.090 −7.205 1.00 19.48 6 ATOM 308 O LYS A 39 29.947 6.878 −7.283 1.00 19.63 8 ATOM 309 CB LYS A 39 29.524 9.474 −9.236 1.00 23.04 6 ATOM 310 CG LYS A 39 29.977 8.354 −10.200 1.00 23.73 6 ATOM 311 CD LYS A 39 28.831 7.464 −10.663 1.00 29.69 6 ATOM 312 CE LYS A 39 29.392 6.340 −11.576 1.00 32.23 6 ATOM 313 NZ LYS A 39 28.207 5.549 −12.095 1.00 35.95 7 ATOM 314 N LEU A 40 30.869 8.716 −6.387 1.00 18.59 7 ATOM 315 CA LEU A 40 31.829 7.935 −5.587 1.00 19.30 6 ATOM 316 C LEU A 40 31.065 7.001 −4.652 1.00 17.32 6 ATOM 317 O LEU A 40 31.433 5.818 −4.467 1.00 19.58 8 ATOM 318 CB LEU A 40 32.725 8.865 −4.822 1.00 20.84 6 ATOM 319 CG LEU A 40 33.577 9.868 −5.641 1.00 21.98 6 ATOM 320 CD1 LEU A 40 34.510 10.649 −4.714 1.00 19.78 6 ATOM 321 CD2 LEU A 40 34.368 9.211 −6.759 1.00 22.47 6 ATOM 322 N VAL A 41 30.079 7.532 −3.957 1.00 19.06 7 ATOM 323 CA VAL A 41 29.260 6.732 −3.016 1.00 18.09 6 ATOM 324 C VAL A 41 28.598 5.614 −3.736 1.00 17.62 6 ATOM 325 O VAL A 41 28.537 4.470 −3.258 1.00 19.88 8 ATOM 326 CB VAL A 41 28.253 7.674 −2.265 1.00 20.51 6 ATOM 327 CG1 VAL A 41 27.211 6.841 −1.514 1.00 21.02 6 ATOM 328 CG2 VAL A 41 29.010 8.629 −1.336 1.00 19.99 6 ATOM 329 N ASP A 42 28.010 5.882 −4.952 1.00 18.32 7 ATOM 330 CA ASP A 42 27.355 4.768 −5.614 1.00 20.18 6 ATOM 331 C ASP A 42 28.312 3.653 −5.995 1.00 20.77 6 ATOM 332 O ASP A 42 27.977 2.483 −5.943 1.00 22.32 8 ATOM 333 CB ASP A 42 26.667 5.238 −6.920 1.00 22.54 6 ATOM 334 CG ASP A 42 25.531 6.164 −6.652 1.00 24.06 6 ATOM 335 OD1 ASP A 42 24.908 6.188 −5.570 1.00 27.49 8 ATOM 336 OD2 ASP A 42 25.140 6.976 −7.558 1.00 30.83 8 ATOM 337 N GLU A 43 29.539 4.041 −6.419 1.00 20.92 7 ATOM 338 CA GLU A 43 30.528 3.015 −6.753 1.00 22.39 6 ATOM 339 C GLU A 43 30.924 2.224 −5.512 1.00 21.74 6 ATOM 340 O GLU A 43 31.185 1.036 −5.623 1.00 23.66 8 ATOM 341 CB GLU A 43 31.816 3.583 −7.342 1.00 23.36 6 ATOM 342 CG GLU A 43 31.560 4.030 −8.792 1.00 32.68 6 ATOM 343 CD GLU A 43 31.450 2.806 −9.705 1.00 34.94 6 ATOM 344 OE1 GLU A 43 32.113 1.776 −9.517 1.00 39.24 8 ATOM 345 OE2 GLU A 43 30.590 2.908 −10.606 1.00 42.50 8 ATOM 346 N ALA A 44 31.103 2.914 −4.372 1.00 21.59 7 ATOM 347 CA ALA A 44 31.413 2.228 −3.131 1.00 20.24 6 ATOM 348 C ALA A 44 30.241 1.299 −2.736 1.00 22.05 6 ATOM 349 O ALA A 44 30.575 0.162 −2.324 1.00 23.77 8 ATOM 350 CB ALA A 44 31.698 3.226 −2.025 1.00 19.63 6 ATOM 351 N LYS A 45 29.033 1.800 −2.843 1.00 24.11 7 ATOM 352 CA LYS A 45 27.888 0.912 −2.499 1.00 26.00 6 ATOM 353 C LYS A 45 27.912 −0.215 −3.471 1.00 27.19 6 ATOM 354 O LYS A 45 27.573 −1.297 −2.970 1.00 28.01 8 ATOM 355 CB LYS A 45 26.550 1.612 −2.555 1.00 28.17 6 ATOM 356 CG LYS A 45 26.331 2.723 −1.544 1.00 33.53 6 ATOM 357 CD LYS A 45 25.613 2.271 −0.277 1.00 40.20 6 ATOM 358 CE LYS A 45 24.365 1.437 −0.586 1.00 42.16 6 ATOM 359 NZ LYS A 45 23.332 1.467 0.475 1.00 47.05 7 ATOM 360 N ALA A 46 28.221 −0.250 −4.714 1.00 25.90 7 ATOM 361 CA ALA A 46 28.227 −1.457 −5.529 1.00 26.79 6 ATOM 362 C ALA A 46 29.360 −2.424 −5.183 1.00 29.75 6 ATOM 363 O ALA A 46 29.233 −3.661 −5.395 1.00 28.75 8 ATOM 364 CB ALA A 46 28.360 −1.038 −6.984 1.00 28.50 6 ATOM 365 N ARG A 47 30.492 −1.922 −4.680 1.00 26.27 7 ATOM 366 CA ARG A 47 31.649 −2.782 −4.511 1.00 25.06 6 ATOM 367 C ARG A 47 31.816 −3.283 −3.103 1.00 25.85 6 ATOM 368 O ARG A 47 32.669 −4.158 −2.954 1.00 29.00 8 ATOM 369 CB ARG A 47 32.921 −1.993 −4.921 1.00 26.64 6 ATOM 370 CG ARG A 47 32.973 −1.664 −6.407 1.00 30.45 6 ATOM 371 CD ARG A 47 34.079 −0.626 −6.688 1.00 30.96 6 ATOM 372 NE ARG A 47 33.831 −0.063 −8.068 1.00 36.09 7 ATOM 373 CZ ARG A 47 34.612 −0.526 −9.051 1.00 37.23 6 ATOM 374 NH1 ARG A 47 35.552 −1.422 −8.779 1.00 37.53 7 ATOM 375 NH2 ARG A 47 34.458 −0.076 −10.277 1.00 38.83 7 ATOM 376 N ALA A 48 31.118 −2.729 −2.117 1.00 23.59 7 ATOM 377 CA ALA A 48 31.382 −3.211 −0.762 1.00 23.32 6 ATOM 378 C ALA A 48 30.099 −3.421 0.008 1.00 23.85 6 ATOM 379 O ALA A 48 29.048 −2.891 −0.355 1.00 26.50 8 ATOM 380 CB ALA A 48 32.316 −2.196 −0.069 1.00 24.37 6 ATOM 381 N ASP A 49 30.163 −4.115 1.146 1.00 22.20 7 ATOM 382 CA ASP A 49 28.925 −4.271 1.916 1.00 26.00 6 ATOM 383 C ASP A 49 28.562 −3.133 2.803 1.00 26.80 6 ATOM 384 O ASP A 49 27.400 −2.841 3.120 1.00 28.51 8 ATOM 385 CB ASP A 49 29.066 −5.563 2.775 1.00 31.27 6 ATOM 386 CG ASP A 49 29.809 −6.700 2.149 1.00 35.17 6 ATOM 387 OD1 ASP A 49 30.741 −7.285 2.759 1.00 35.30 8 ATOM 388 OD2 ASP A 49 29.459 −7.142 1.032 1.00 39.32 8 ATOM 389 N VAL A 50 29.551 −2.305 3.185 1.00 21.71 7 ATOM 390 CA VAL A 50 29.379 −1.186 4.072 1.00 24.23 6 ATOM 391 C VAL A 50 30.120 0.032 3.514 1.00 22.66 6 ATOM 392 O VAL A 50 31.259 −0.150 3.088 1.00 23.46 8 ATOM 393 CB VAL A 50 29.980 −1.492 5.460 1.00 28.04 6 ATOM 394 CG1 VAL A 50 29.862 −0.274 6.353 1.00 30.12 6 ATOM 395 CG2 VAL A 50 29.310 −2.723 6.087 1.00 31.57 6 ATOM 396 N VAL A 51 29.462 1.181 3.484 1.00 20.55 7 ATOM 397 CA VAL A 51 30.124 2.367 2.940 1.00 18.63 6 ATOM 398 C VAL A 51 30.317 3.377 4.038 1.00 19.83 6 ATOM 399 O VAL A 51 29.382 3.743 4.754 1.00 19.84 8 ATOM 400 CB VAL A 51 29.292 3.029 1.830 1.00 21.12 6 ATOM 401 CG1 VAL A 51 29.993 4.288 1.310 1.00 22.56 6 ATOM 402 CG2 VAL A 51 29.015 2.098 0.666 1.00 23.68 6 ATOM 403 N VAL A 52 31.527 3.878 4.198 1.00 18.34 7 ATOM 404 CA VAL A 52 31.884 4.890 5.151 1.00 18.76 6 ATOM 405 C VAL A 52 32.298 6.183 4.450 1.00 20.80 6 ATOM 406 O VAL A 52 33.147 6.104 3.559 1.00 21.14 8 ATOM 407 CB VAL A 52 33.088 4.473 6.034 1.00 20.37 6 ATOM 408 CG1 VAL A 52 33.539 5.585 6.978 1.00 19.87 6 ATOM 409 CG2 VAL A 52 32.719 3.217 6.820 1.00 21.14 6 ATOM 410 N VAL A 53 31.712 7.325 4.777 1.00 18.75 7 ATOM 411 CA VAL A 53 32.134 8.568 4.131 1.00 18.32 6 ATOM 412 C VAL A 53 32.759 9.411 5.215 1.00 18.55 6 ATOM 413 O VAL A 53 32.055 9.630 6.225 1.00 19.86 8 ATOM 414 CB VAL A 53 30.949 9.327 3.473 1.00 18.40 6 ATOM 415 CG1 VAL A 53 31.462 10.680 2.967 1.00 20.65 6 ATOM 416 CG2 VAL A 53 30.322 8.469 2.396 1.00 17.69 6 ATOM 417 N SER A 54 33.913 9.963 4.996 1.00 16.45 7 ATOM 418 CA SER A 54 34.482 10.911 5.946 1.00 20.30 6 ATOM 419 C SER A 54 34.280 12.349 5.478 1.00 21.22 6 ATOM 420 O SER A 54 34.281 12.545 4.254 1.00 18.83 8 ATOM 421 CB SER A 54 35.971 10.631 6.156 1.00 21.31 6 ATOM 422 OG SER A 54 36.695 10.788 4.949 1.00 21.56 8 ATOM 423 N ILE A 55 33.909 13.223 6.394 1.00 21.28 7 ATOM 424 CA ILE A 55 33.699 14.621 6.108 1.00 19.86 6 ATOM 425 C ILE A 55 34.649 15.356 7.100 1.00 20.76 6 ATOM 426 O ILE A 55 34.344 15.342 8.300 1.00 22.84 8 ATOM 427 CB ILE A 55 32.273 15.102 6.291 1.00 21.61 6 ATOM 428 CG1 ILE A 55 31.333 14.422 5.255 1.00 21.20 6 ATOM 429 CG2 ILE A 55 32.222 16.614 6.139 1.00 22.98 6 ATOM 430 CD1 ILE A 55 29.854 14.691 5.584 1.00 24.15 6 ATOM 431 N PHE A 56 35.723 15.883 6.577 1.00 17.70 7 ATOM 432 CA PHE A 56 36.699 16.589 7.404 1.00 18.93 6 ATOM 433 C PHE A 56 37.459 17.589 6.579 1.00 20.83 6 ATOM 434 O PHE A 56 38.263 17.314 5.680 1.00 21.50 8 ATOM 435 CB PHE A 56 37.671 15.557 8.060 1.00 17.73 6 ATOM 436 CG PHE A 56 38.721 16.209 8.950 1.00 19.66 6 ATOM 437 CD1 PHE A 56 38.297 16.881 10.098 1.00 20.08 6 ATOM 438 CD2 PHE A 56 40.059 16.144 8.616 1.00 20.24 6 ATOM 439 CE1 PHE A 56 39.261 17.479 10.909 1.00 19.99 6 ATOM 440 CE2 PHE A 56 41.029 16.743 9.433 1.00 20.35 6 ATOM 441 CZ PHE A 56 40.591 17.409 10.573 1.00 21.50 6 ATOM 442 N VAL A 57 37.284 18.883 6.949 1.00 21.60 7 ATOM 443 CA VAL A 57 38.009 19.978 6.334 1.00 23.17 6 ATOM 444 C VAL A 57 39.362 20.006 7.039 1.00 25.23 6 ATOM 445 O VAL A 57 39.473 20.469 8.172 1.00 24.88 8 ATOM 446 CB VAL A 57 37.247 21.325 6.458 1.00 23.78 6 ATOM 447 CG1 VAL A 57 38.051 22.403 5.763 1.00 24.08 6 ATOM 448 CG2 VAL A 57 35.853 21.178 5.874 1.00 23.56 6 ATOM 449 N ASN A 58 40.343 19.429 6.377 1.00 24.28 7 ATOM 450 CA ASN A 58 41.667 19.181 6.907 1.00 22.31 6 ATOM 451 C ASN A 58 42.545 20.385 6.858 1.00 23.05 6 ATOM 452 O ASN A 58 43.072 20.747 5.806 1.00 24.44 8 ATOM 453 CB ASN A 58 42.250 18.045 6.040 1.00 21.07 6 ATOM 454 CG ASN A 58 43.684 17.738 6.385 1.00 22.18 6 ATOM 455 OD1 ASN A 58 44.133 17.942 7.521 1.00 23.39 8 ATOM 456 ND2 ASN A 58 44.431 17.254 5.415 1.00 20.86 7 ATOM 457 N PRO A 59 42.863 21.002 8.000 1.00 24.30 7 ATOM 458 CA PRO A 59 43.727 22.187 7.996 1.00 25.81 6 ATOM 459 C PRO A 59 45.060 22.042 7.348 1.00 26.27 6 ATOM 460 O PRO A 59 45.679 22.957 6.784 1.00 27.28 8 ATOM 461 CB PRO A 59 43.869 22.509 9.493 1.00 24.50 6 ATOM 462 CG PRO A 59 42.719 21.834 10.171 1.00 26.42 6 ATOM 463 CD PRO A 59 42.427 20.600 9.337 1.00 24.44 6 ATOM 464 N MET A 60 45.602 20.784 7.391 1.00 27.24 7 ATOM 465 CA MET A 60 46.952 20.529 6.856 1.00 28.64 6 ATOM 466 C MET A 60 47.008 20.656 5.361 1.00 31.51 6 ATOM 467 O MET A 60 48.101 20.868 4.822 1.00 31.68 8 ATOM 468 CB MET A 60 47.374 19.171 7.462 1.00 28.13 6 ATOM 469 CG MET A 60 48.810 18.867 7.264 1.00 32.00 6 ATOM 470 SD MET A 60 49.373 17.277 7.999 1.00 31.44 16 ATOM 471 CE MET A 60 50.665 17.068 6.848 1.00 31.98 6 ATOM 472 N GLN A 61 45.847 20.601 4.648 1.00 30.53 7 ATOM 473 CA GLN A 61 45.972 20.800 3.202 1.00 33.22 6 ATOM 474 C GLN A 61 45.492 22.174 2.780 1.00 35.82 6 ATOM 475 O GLN A 61 45.183 22.463 1.611 1.00 39.20 8 ATOM 476 CB GLN A 61 45.264 19.567 2.566 1.00 31.83 6 ATOM 477 CG GLN A 61 43.747 19.745 2.433 1.00 29.02 6 ATOM 478 CD GLN A 61 43.189 18.320 2.094 1.00 28.13 6 ATOM 479 OE1 GLN A 61 43.302 17.290 2.731 1.00 24.18 8 ATOM 480 NE2 GLN A 61 42.486 18.326 0.963 1.00 28.14 7 ATOM 481 N PHE A 62 45.576 23.209 3.658 1.00 33.24 7 ATOM 482 CA PHE A 62 45.219 24.574 3.275 1.00 33.76 6 ATOM 483 C PHE A 62 46.434 25.502 3.390 1.00 35.21 6 ATOM 484 O PHE A 62 47.120 25.382 4.405 1.00 33.54 8 ATOM 485 CB PHE A 62 44.138 25.218 4.136 1.00 31.27 6 ATOM 486 CG PHE A 62 42.754 24.742 3.809 1.00 30.27 6 ATOM 487 CD1 PHE A 62 42.301 23.528 4.291 1.00 29.03 6 ATOM 488 CD2 PHE A 62 41.930 25.486 2.975 1.00 29.79 6 ATOM 489 CE1 PHE A 62 41.037 23.065 3.956 1.00 28.62 6 ATOM 490 CE2 PHE A 62 40.682 25.043 2.637 1.00 28.83 6 ATOM 491 CZ PHE A 62 40.223 23.823 3.112 1.00 28.44 6 ATOM 492 N ASP A 63 46.598 26.394 2.439 1.00 40.06 7 ATOM 493 CA ASP A 63 47.689 27.339 2.350 1.00 42.93 6 ATOM 494 C ASP A 63 47.787 28.342 3.485 1.00 44.06 6 ATOM 495 O ASP A 63 48.906 28.726 3.827 1.00 43.96 8 ATOM 496 CB ASP A 63 47.575 28.206 1.085 1.00 47.09 6 ATOM 497 CG ASP A 63 47.423 27.434 −0.198 1.00 51.39 6 ATOM 498 OD1 ASP A 63 47.397 26.169 −0.162 1.00 54.46 8 ATOM 499 OD2 ASP A 63 47.317 28.098 −1.257 1.00 52.58 8 ATOM 500 N ARG A 64 46.669 28.845 3.990 1.00 43.31 7 ATOM 501 CA ARG A 64 46.717 29.795 5.095 1.00 44.44 6 ATOM 502 C ARG A 64 45.451 29.635 5.923 1.00 41.86 6 ATOM 503 O ARG A 64 44.424 29.201 5.428 1.00 38.21 8 ATOM 504 CB ARG A 64 46.808 31.240 4.660 1.00 47.55 6 ATOM 505 CG ARG A 64 48.161 31.803 4.295 1.00 52.46 6 ATOM 506 CD ARG A 64 47.938 33.125 3.520 1.00 55.58 6 ATOM 507 NE ARG A 64 47.067 32.875 2.441 1.00 58.62 7 ATOM 508 CZ ARG A 64 46.215 32.846 1.486 1.00 60.36 6 ATOM 509 NH1 ARG A 64 45.436 33.900 1.230 1.00 62.10 7 ATOM 510 NH2 ARG A 64 46.118 31.748 0.742 1.00 60.56 7 ATOM 511 N PRO A 65 45.506 30.080 7.169 1.00 41.07 7 ATOM 512 CA PRO A 65 44.375 30.002 8.068 1.00 41.23 6 ATOM 513 C PRO A 65 43.127 30.709 7.584 1.00 41.03 6 ATOM 514 O PRO A 65 42.000 30.258 7.847 1.00 39.31 8 ATOM 515 CB PRO A 65 44.911 30.622 9.356 1.00 42.70 6 ATOM 516 CG PRO A 65 46.398 30.368 9.281 1.00 43.00 6 ATOM 517 CD PRO A 65 46.709 30.642 7.823 1.00 42.34 6 ATOM 518 N GLU A 66 43.274 31.789 6.810 1.00 41.59 7 ATOM 519 CA GLU A 66 42.070 32.514 6.362 1.00 42.96 6 ATOM 520 C GLU A 66 41.347 31.757 5.259 1.00 40.61 6 ATOM 521 O GLU A 66 40.120 31.853 5.153 1.00 38.18 8 ATOM 522 CB GLU A 66 42.463 33.934 5.932 1.00 48.02 6 ATOM 523 CG GLU A 66 43.670 33.931 5.016 1.00 54.67 6 ATOM 524 CD GLU A 66 44.083 35.290 4.503 1.00 59.02 6 ATOM 525 OE1 GLU A 66 44.156 36.244 5.323 1.00 62.04 8 ATOM 526 OE2 GLU A 66 44.334 35.389 3.276 1.00 60.81 8 ATOM 527 N ASP A 67 42.108 30.969 4.481 1.00 38.50 7 ATOM 528 CA ASP A 67 41.447 30.178 3.439 1.00 37.14 6 ATOM 529 C ASP A 67 40.655 29.082 4.122 1.00 34.07 6 ATOM 530 O ASP A 67 39.529 28.761 3.792 1.00 30.58 8 ATOM 531 CB ASP A 67 42.413 29.550 2.449 1.00 41.16 6 ATOM 532 CG ASP A 67 43.388 30.540 1.846 1.00 44.61 6 ATOM 533 OD1 ASP A 67 43.068 31.742 1.741 1.00 46.57 8 ATOM 534 OD2 ASP A 67 44.487 30.073 1.482 1.00 47.46 8 ATOM 535 N LEU A 68 41.286 28.452 5.142 1.00 31.94 7 ATOM 536 CA LEU A 68 40.581 27.433 5.887 1.00 30.62 6 ATOM 537 C LEU A 68 39.303 27.981 6.477 1.00 30.54 6 ATOM 538 O LEU A 68 38.243 27.345 6.533 1.00 30.35 8 ATOM 539 CB LEU A 68 41.523 26.893 7.001 1.00 29.74 6 ATOM 540 CG LEU A 68 40.908 25.958 8.016 1.00 30.11 6 ATOM 541 CD1 LEU A 68 40.510 24.577 7.474 1.00 30.95 6 ATOM 542 CD2 LEU A 68 41.899 25.712 9.149 1.00 31.60 6 ATOM 543 N ALA A 69 39.345 29.225 7.012 1.00 29.90 7 ATOM 544 CA ALA A 69 38.146 29.740 7.662 1.00 32.87 6 ATOM 545 C ALA A 69 37.021 29.993 6.663 1.00 34.82 6 ATOM 546 O ALA A 69 35.855 29.854 7.018 1.00 35.59 8 ATOM 547 CB ALA A 69 38.487 31.030 8.425 1.00 32.66 6 ATOM 548 N ARG A 70 37.345 30.321 5.431 1.00 34.63 7 ATOM 549 CA ARG A 70 36.337 30.625 4.423 1.00 37.34 6 ATOM 550 C ARG A 70 35.777 29.350 3.803 1.00 36.74 6 ATOM 551 O ARG A 70 34.726 29.502 3.165 1.00 35.73 8 ATOM 552 CB ARG A 70 36.923 31.526 3.334 1.00 38.93 6 ATOM 553 CG ARG A 70 37.284 32.923 3.813 1.00 41.54 6 ATOM 554 CD ARG A 70 37.555 33.855 2.643 1.00 43.19 6 ATOM 555 NE ARG A 70 38.731 33.447 1.880 1.00 47.13 7 ATOM 556 CZ ARG A 70 39.977 33.789 2.190 1.00 47.82 6 ATOM 557 NH1 ARG A 70 40.213 34.544 3.252 1.00 51.37 7 ATOM 558 NH2 ARG A 70 40.984 33.371 1.435 1.00 48.98 7 ATOM 559 N TYR A 71 36.419 28.197 3.875 1.00 32.87 7 ATOM 560 CA TYR A 71 35.941 26.999 3.187 1.00 31.99 6 ATOM 561 C TYR A 71 34.522 26.700 3.578 1.00 30.54 6 ATOM 562 O TYR A 71 34.125 26.714 4.739 1.00 30.28 8 ATOM 563 CB TYR A 71 36.927 25.840 3.502 1.00 29.15 6 ATOM 564 CG TYR A 71 36.753 24.730 2.482 1.00 29.96 6 ATOM 565 CD1 TYR A 71 37.363 24.753 1.233 1.00 30.99 6 ATOM 566 CD2 TYR A 71 35.931 23.658 2.815 1.00 29.82 6 ATOM 567 CE1 TYR A 71 37.166 23.667 0.356 1.00 33.09 6 ATOM 568 CE2 TYR A 71 35.713 22.625 1.927 1.00 31.04 6 ATOM 569 CZ TYR A 71 36.332 22.650 0.702 1.00 31.47 6 ATOM 570 OH TYR A 71 36.163 21.647 −0.214 1.00 34.74 8 ATOM 571 N PRO A 72 33.687 26.356 2.591 1.00 33.76 7 ATOM 572 CA PRO A 72 32.271 26.095 2.809 1.00 35.62 6 ATOM 573 C PRO A 72 31.987 24.932 3.712 1.00 36.23 6 ATOM 574 O PRO A 72 32.552 23.855 3.521 1.00 37.45 8 ATOM 575 CB PRO A 72 31.695 25.904 1.408 1.00 36.05 6 ATOM 576 CG PRO A 72 32.853 25.628 0.524 1.00 36.68 6 ATOM 577 CD PRO A 72 34.044 26.284 1.155 1.00 35.26 6 ATOM 578 N ARG A 73 31.114 25.089 4.705 1.00 35.24 7 ATOM 579 CA ARG A 73 30.752 23.978 5.580 1.00 35.44 6 ATOM 580 C ARG A 73 29.254 23.808 5.446 1.00 36.32 6 ATOM 581 O ARG A 73 28.544 24.827 5.569 1.00 36.64 8 ATOM 582 CB ARG A 73 31.232 24.214 7.012 1.00 37.96 6 ATOM 583 CG ARG A 73 32.778 24.055 6.985 1.00 38.27 6 ATOM 584 CD ARG A 73 33.433 24.599 8.180 1.00 39.86 6 ATOM 585 NE ARG A 73 34.854 24.417 8.347 1.00 37.69 7 ATOM 586 CZ ARG A 73 35.799 25.216 7.876 1.00 38.63 6 ATOM 587 NH1 ARG A 73 37.047 24.918 8.212 1.00 36.16 7 ATOM 588 NH2 ARG A 73 35.534 26.279 7.132 1.00 38.20 7 ATOM 589 N THR A 74 28.763 22.645 5.057 1.00 34.43 7 ATOM 590 CA THR A 74 27.358 22.363 4.859 1.00 34.04 6 ATOM 591 C THR A 74 27.033 20.953 5.354 1.00 32.80 6 ATOM 592 O THR A 74 26.421 20.107 4.689 1.00 31.08 8 ATOM 593 CB THR A 74 26.856 22.409 3.403 1.00 36.39 6 ATOM 594 OG1 THR A 74 27.567 21.394 2.652 1.00 38.24 8 ATOM 595 CG2 THR A 74 27.020 23.800 2.776 1.00 37.30 6 ATOM 596 N LEU A 75 27.405 20.714 6.616 1.00 31.90 7 ATOM 597 CA LEU A 75 27.234 19.377 7.168 1.00 30.80 6 ATOM 598 C LEU A 75 25.818 18.900 7.129 1.00 30.32 6 ATOM 599 O LEU A 75 25.595 17.716 6.815 1.00 29.31 8 ATOM 600 CB LEU A 75 27.865 19.401 8.605 1.00 32.17 6 ATOM 601 CG LEU A 75 27.986 18.001 9.219 1.00 33.15 6 ATOM 602 CD1 LEU A 75 28.985 17.154 8.420 1.00 33.59 6 ATOM 603 CD2 LEU A 75 28.401 18.093 10.663 1.00 32.87 6 ATOM 604 N GLN A 76 24.793 19.692 7.502 1.00 29.90 7 ATOM 605 CA GLN A 76 23.429 19.175 7.436 1.00 31.72 6 ATOM 606 C GLN A 76 23.040 18.695 6.054 1.00 28.82 6 ATOM 607 O GLN A 76 22.449 17.626 5.924 1.00 30.69 8 ATOM 608 CB GLN A 76 22.423 20.270 7.881 1.00 34.78 6 ATOM 609 CG GLN A 76 21.016 19.720 8.042 1.00 40.38 6 ATOM 610 CD GLN A 76 20.095 20.836 8.524 1.00 45.28 6 ATOM 611 OE1 GLN A 76 19.111 21.196 7.859 1.00 48.24 8 ATOM 612 NE2 GLN A 76 20.453 21.402 9.677 1.00 47.35 7 ATOM 613 N GLU A 77 23.274 19.493 5.023 1.00 26.49 7 ATOM 614 CA GLU A 77 22.946 19.111 3.656 1.00 27.35 6 ATOM 615 C GLU A 77 23.777 17.906 3.193 1.00 27.59 6 ATOM 616 O GLU A 77 23.263 17.064 2.463 1.00 27.03 8 ATOM 617 CB GLU A 77 23.227 20.280 2.718 1.00 28.83 6 ATOM 618 CG GLU A 77 22.722 19.997 1.302 1.00 32.09 6 ATOM 619 N ASP A 78 25.048 17.886 3.617 1.00 26.66 7 ATOM 620 CA ASP A 78 25.875 16.706 3.239 1.00 26.91 6 ATOM 621 C ASP A 78 25.226 15.431 3.735 1.00 26.68 6 ATOM 622 O ASP A 78 25.042 14.448 3.018 1.00 24.38 8 ATOM 623 CB ASP A 78 27.275 16.820 3.796 1.00 25.18 6 ATOM 624 CG ASP A 78 28.116 17.931 3.332 1.00 28.50 6 ATOM 625 OD1 ASP A 78 27.681 18.573 2.312 1.00 28.92 8 ATOM 626 OD2 ASP A 78 29.179 18.397 3.774 1.00 29.90 8 ATOM 627 N CYS A 79 24.883 15.488 5.051 1.00 27.85 7 ATOM 628 CA CYS A 79 24.304 14.292 5.666 1.00 30.04 6 ATOM 629 C CYS A 79 22.949 13.894 5.111 1.00 29.71 6 ATOM 630 O CYS A 79 22.684 12.715 4.944 1.00 29.58 8 ATOM 631 CB CYS A 79 24.188 14.507 7.183 1.00 31.67 6 ATOM 632 SG CYS A 79 25.844 14.386 7.916 1.00 33.92 16 ATOM 633 N GLU A 80 22.134 14.874 4.734 1.00 30.93 7 ATOM 634 CA GLU A 80 20.899 14.555 4.007 1.00 32.01 6 ATOM 635 C GLU A 80 21.197 13.812 2.705 1.00 29.17 6 ATOM 636 O GLU A 80 20.524 12.822 2.413 1.00 29.08 8 ATOM 637 CB GLU A 80 20.135 15.852 3.756 1.00 36.34 6 ATOM 638 CG GLU A 80 19.379 16.349 4.985 1.00 43.73 6 ATOM 639 CD GLU A 80 18.700 17.700 4.818 1.00 48.86 6 ATOM 640 OE1 GLU A 80 18.432 18.156 3.670 1.00 51.62 8 ATOM 641 OE2 GLU A 80 18.442 18.338 5.884 1.00 51.33 8 ATOM 642 N LYS A 81 22.175 14.264 1.921 1.00 26.79 7 ATOM 643 CA LYS A 81 22.522 13.581 0.676 1.00 27.73 6 ATOM 644 C LYS A 81 23.067 12.161 0.921 1.00 27.62 6 ATOM 645 O LYS A 81 22.686 11.291 0.147 1.00 25.90 8 ATOM 646 CB LYS A 81 23.541 14.390 −0.112 1.00 27.61 6 ATOM 647 CG LYS A 81 23.036 15.708 −0.702 1.00 27.05 6 ATOM 648 CD LYS A 81 24.149 16.381 −1.485 1.00 29.23 6 ATOM 649 CE LYS A 81 23.586 17.726 −1.958 1.00 31.40 6 ATOM 650 NZ LYS A 81 24.290 18.189 −3.180 1.00 33.21 7 ATOM 651 N LEU A 82 23.941 12.067 1.932 1.00 25.01 7 ATOM 652 CA LEU A 82 24.428 10.653 2.208 1.00 25.50 6 ATOM 653 C LEU A 82 23.359 9.729 2.719 1.00 24.46 6 ATOM 654 O LEU A 82 23.296 8.571 2.335 1.00 25.35 8 ATOM 655 CB LEU A 82 25.616 10.767 3.179 1.00 24.87 6 ATOM 656 CG LEU A 82 26.765 11.600 2.627 1.00 25.74 6 ATOM 657 CD1 LEU A 82 27.854 11.923 3.663 1.00 24.08 6 ATOM 658 CD2 LEU A 82 27.412 10.853 1.463 1.00 24.64 6 ATOM 659 N ASN A 83 22.437 10.262 3.549 1.00 27.59 7 ATOM 660 CA ASN A 83 21.352 9.467 4.081 1.00 29.62 6 ATOM 661 C ASN A 83 20.400 9.086 2.941 1.00 31.66 6 ATOM 662 O ASN A 83 20.066 7.899 2.966 1.00 31.60 8 ATOM 663 CB ASN A 83 20.649 10.212 5.205 1.00 32.77 6 ATOM 664 CG ASN A 83 19.718 9.324 6.010 1.00 37.49 6 ATOM 665 OD1 ASN A 83 18.788 9.898 6.588 1.00 42.54 8 ATOM 666 ND2 ASN A 83 19.899 8.019 6.093 1.00 37.69 7 ATOM 667 N LYS A 84 20.176 9.954 1.933 1.00 31.56 7 ATOM 668 CA LYS A 84 19.397 9.440 0.781 1.00 33.04 6 ATOM 669 C LYS A 84 20.155 8.440 −0.069 1.00 34.14 6 ATOM 670 O LYS A 84 19.531 7.661 −0.824 1.00 34.69 8 ATOM 671 CB LYS A 84 18.915 10.637 −0.071 1.00 36.71 6 ATOM 672 CG LYS A 84 17.639 11.350 0.339 1.00 42.14 6 ATOM 673 CD LYS A 84 17.457 12.707 −0.355 1.00 45.16 6 ATOM 674 CE LYS A 84 16.334 13.494 0.303 1.00 48.19 6 ATOM 675 NZ LYS A 84 16.337 14.928 −0.105 1.00 50.51 7 ATOM 676 N ARG A 85 21.483 8.305 0.021 1.00 34.32 7 ATOM 677 CA ARG A 85 22.276 7.344 −0.773 1.00 33.70 6 ATOM 678 C ARG A 85 22.620 6.057 −0.050 1.00 34.60 6 ATOM 679 O ARG A 85 23.358 5.112 −0.377 1.00 36.33 8 ATOM 680 CB ARG A 85 23.529 8.099 −1.166 1.00 34.84 6 ATOM 681 CG ARG A 85 24.040 7.946 −2.583 1.00 36.24 6 ATOM 682 CD ARG A 85 23.177 8.780 −3.502 1.00 37.79 6 ATOM 683 NE ARG A 85 23.549 8.555 −4.891 1.00 36.63 7 ATOM 684 CZ ARG A 85 23.122 9.364 −5.853 1.00 37.76 6 ATOM 685 NH1 ARG A 85 22.368 10.397 −5.507 1.00 38.88 7 ATOM 686 NH2 ARG A 85 23.473 9.117 −7.100 1.00 37.39 7 ATOM 687 N LYS A 86 21.948 5.940 1.093 1.00 33.51 7 ATOM 688 CA LYS A 86 21.983 4.881 2.059 1.00 34.48 6 ATOM 689 C LYS A 86 23.404 4.563 2.503 1.00 32.25 6 ATOM 690 O LYS A 86 23.823 3.405 2.516 1.00 34.37 8 ATOM 691 CB LYS A 86 21.290 3.624 1.477 1.00 37.47 6 ATOM 692 CG LYS A 86 19.862 3.957 1.034 1.00 42.40 6 ATOM 693 CD LYS A 86 18.990 4.373 2.205 1.00 46.88 6 ATOM 694 CE LYS A 86 18.857 3.256 3.233 1.00 50.03 6 ATOM 695 NZ LYS A 86 18.397 3.827 4.543 1.00 52.47 7 ATOM 696 N VAL A 87 24.138 5.595 2.885 1.00 29.97 7 ATOM 697 CA VAL A 87 25.490 5.405 3.428 1.00 26.05 6 ATOM 698 C VAL A 87 25.390 4.849 4.829 1.00 28.43 6 ATOM 699 O VAL A 87 24.498 5.233 5.587 1.00 26.14 8 ATOM 700 CB VAL A 87 26.199 6.749 3.397 1.00 26.58 6 ATOM 701 CG1 VAL A 87 27.425 6.848 4.304 1.00 23.69 6 ATOM 702 CG2 VAL A 87 26.640 7.063 1.961 1.00 25.53 6 ATOM 703 N ASP A 88 26.274 3.947 5.231 1.00 25.06 7 ATOM 704 CA ASP A 88 26.163 3.320 6.552 1.00 27.11 6 ATOM 705 C ASP A 88 26.718 4.129 7.696 1.00 26.68 6 ATOM 706 O ASP A 88 26.108 4.221 8.763 1.00 27.00 8 ATOM 707 CB ASP A 88 26.899 1.986 6.461 1.00 29.00 6 ATOM 708 CG ASP A 88 26.332 1.114 5.377 1.00 31.90 6 ATOM 709 OD1 ASP A 88 25.301 0.444 5.714 1.00 34.25 8 ATOM 710 OD2 ASP A 88 26.819 1.060 4.237 1.00 30.16 8 ATOM 711 N LEU A 89 27.798 4.864 7.483 1.00 21.05 7 ATOM 712 CA LEU A 89 28.448 5.620 8.532 1.00 22.89 6 ATOM 713 C LEU A 89 29.085 6.879 7.997 1.00 25.24 6 ATOM 714 O LEU A 89 29.775 6.771 6.967 1.00 24.36 8 ATOM 715 CB LEU A 89 29.561 4.723 9.069 1.00 27.61 6 ATOM 716 CG LEU A 89 30.275 5.099 10.342 1.00 31.35 6 ATOM 717 CD1 LEU A 89 30.916 3.857 10.963 1.00 34.98 6 ATOM 718 CD2 LEU A 89 31.363 6.137 10.099 1.00 33.01 6 ATOM 719 N VAL A 90 28.910 7.987 8.677 1.00 22.49 7 ATOM 720 CA VAL A 90 29.577 9.200 8.296 1.00 23.34 6 ATOM 721 C VAL A 90 30.551 9.518 9.431 1.00 24.94 6 ATOM 722 O VAL A 90 30.041 9.581 10.575 1.00 25.44 8 ATOM 723 CB VAL A 90 28.602 10.366 8.153 1.00 21.61 6 ATOM 724 CG1 VAL A 90 29.294 11.692 7.966 1.00 23.24 6 ATOM 725 CG2 VAL A 90 27.695 10.065 6.945 1.00 24.01 6 ATOM 726 N PHE A 91 31.819 9.736 9.120 1.00 20.62 7 ATOM 727 CA PHE A 91 32.779 10.106 10.131 1.00 21.25 6 ATOM 728 C PHE A 91 33.008 11.589 9.966 1.00 22.65 6 ATOM 729 O PHE A 91 33.612 12.028 8.957 1.00 20.89 8 ATOM 730 CB PHE A 91 34.059 9.254 9.968 1.00 20.01 6 ATOM 731 CG PHE A 91 35.181 9.639 10.897 1.00 20.02 6 ATOM 732 CD1 PHE A 91 34.954 9.716 12.277 1.00 20.82 6 ATOM 733 CD2 PHE A 91 36.465 9.830 10.421 1.00 21.38 6 ATOM 734 CE1 PHE A 91 36.004 10.045 13.150 1.00 21.05 6 ATOM 735 CE2 PHE A 91 37.503 10.196 11.281 1.00 23.76 6 ATOM 736 CZ PHE A 91 37.261 10.233 12.631 1.00 21.99 6 ATOM 737 N ALA A 92 32.580 12.382 10.985 1.00 23.09 7 ATOM 738 CA ALA A 92 32.750 13.824 10.898 1.00 23.04 6 ATOM 739 C ALA A 92 33.406 14.387 12.142 1.00 24.15 6 ATOM 740 O ALA A 92 32.699 14.986 12.979 1.00 24.45 8 ATOM 741 CB ALA A 92 31.368 14.496 10.717 1.00 23.41 6 ATOM 742 N PRO A 93 34.701 14.252 12.284 1.00 23.10 7 ATOM 743 CA PRO A 93 35.387 14.638 13.507 1.00 21.87 6 ATOM 744 C PRO A 93 35.695 16.093 13.560 1.00 23.67 6 ATOM 745 O PRO A 93 35.740 16.790 12.510 1.00 24.71 8 ATOM 746 CB PRO A 93 36.687 13.798 13.426 1.00 21.94 6 ATOM 747 CG PRO A 93 37.002 13.904 11.930 1.00 23.58 6 ATOM 748 CD PRO A 93 35.643 13.553 11.336 1.00 21.29 6 ATOM 749 N SER A 94 35.940 16.664 14.752 1.00 23.63 7 ATOM 750 CA SER A 94 36.447 18.022 14.812 1.00 26.17 6 ATOM 751 C SER A 94 37.939 18.117 14.561 1.00 26.12 6 ATOM 752 O SER A 94 38.700 17.126 14.588 1.00 25.24 8 ATOM 753 CB SER A 94 36.151 18.617 16.207 1.00 26.90 6 ATOM 754 OG SER A 94 36.930 17.871 17.168 1.00 27.23 8 ATOM 755 N VAL A 95 38.487 19.308 14.308 1.00 25.69 7 ATOM 756 CA VAL A 95 39.900 19.519 14.115 1.00 25.50 6 ATOM 757 C VAL A 95 40.639 19.107 15.409 1.00 28.17 6 ATOM 758 O VAL A 95 41.692 18.475 15.307 1.00 27.54 8 ATOM 759 CB VAL A 95 40.319 20.963 13.788 1.00 27.40 6 ATOM 760 CG1 VAL A 95 41.808 21.236 13.929 1.00 27.91 6 ATOM 761 CG2 VAL A 95 39.873 21.263 12.346 1.00 26.36 6 ATOM 762 N LYS A 96 40.047 19.405 16.570 1.00 26.82 7 ATOM 763 CA LYS A 96 40.718 18.994 17.823 1.00 28.89 6 ATOM 764 C LYS A 96 40.773 17.474 17.962 1.00 28.61 6 ATOM 765 O LYS A 96 41.723 16.951 18.539 1.00 27.95 8 ATOM 766 CB LYS A 96 40.013 19.550 19.066 1.00 29.19 6 ATOM 767 N GLU A 97 39.756 16.765 17.486 1.00 28.36 7 ATOM 768 CA GLU A 97 39.748 15.295 17.583 1.00 29.80 6 ATOM 769 C GLU A 97 40.830 14.674 16.708 1.00 29.13 6 ATOM 770 O GLU A 97 41.565 13.752 17.126 1.00 29.24 8 ATOM 771 CB GLU A 97 38.365 14.782 17.214 1.00 29.05 6 ATOM 772 CG GLU A 97 38.194 13.265 17.303 1.00 28.83 6 ATOM 773 CD GLU A 97 38.133 12.796 18.762 1.00 30.81 6 ATOM 774 OE1 GLU A 97 38.046 13.687 19.649 1.00 32.00 8 ATOM 775 OE2 GLU A 97 38.132 11.592 19.080 1.00 28.32 8 ATOM 776 N ILE A 98 41.066 15.194 15.516 1.00 26.74 7 ATOM 777 CA ILE A 98 42.110 14.673 14.641 1.00 24.88 6 ATOM 778 C ILE A 98 43.483 15.219 14.955 1.00 26.67 6 ATOM 779 O ILE A 98 44.485 14.459 14.852 1.00 24.09 8 ATOM 780 CB ILE A 98 41.817 14.972 13.147 1.00 23.79 6 ATOM 781 CG1 ILE A 98 40.483 14.337 12.789 1.00 22.35 6 ATOM 782 CG2 ILE A 98 42.971 14.486 12.252 1.00 22.39 6 ATOM 783 CD1 ILE A 98 40.431 12.804 12.865 1.00 24.57 6 ATOM 784 N TYR A 99 43.603 16.493 15.375 1.00 24.39 7 ATOM 785 CA TYR A 99 44.886 17.127 15.585 1.00 26.57 6 ATOM 786 C TYR A 99 44.917 17.788 16.978 1.00 26.98 6 ATOM 787 O TYR A 99 44.959 18.984 17.080 1.00 29.92 8 ATOM 788 CB TYR A 99 45.244 18.185 14.514 1.00 24.58 6 ATOM 789 CG TYR A 99 45.318 17.673 13.080 1.00 24.59 6 ATOM 790 CD1 TYR A 99 44.461 18.086 12.085 1.00 23.63 6 ATOM 791 CD2 TYR A 99 46.371 16.838 12.709 1.00 23.01 6 ATOM 792 CE1 TYR A 99 44.573 17.677 10.760 1.00 23.55 6 ATOM 793 CE2 TYR A 99 46.491 16.358 11.405 1.00 25.75 6 ATOM 794 CZ TYR A 99 45.593 16.773 10.447 1.00 24.33 6 ATOM 795 OH TYR A 99 45.814 16.340 9.160 1.00 22.62 8 ATOM 796 N PRO A 100 44.891 17.004 18.020 1.00 29.54 7 ATOM 797 CA PRO A 100 44.819 17.563 19.401 1.00 30.81 6 ATOM 798 C PRO A 100 46.024 18.411 19.723 1.00 33.04 6 ATOM 799 O PRO A 100 45.855 19.351 20.545 1.00 34.95 8 ATOM 800 CB PRO A 100 44.652 16.358 20.291 1.00 32.03 6 ATOM 801 CG PRO A 100 45.376 15.277 19.517 1.00 31.65 6 ATOM 802 CD PRO A 100 44.894 15.532 18.081 1.00 29.86 6 ATOM 803 N ASN A 101 47.177 18.234 19.116 1.00 30.09 7 ATOM 804 CA ASN A 101 48.364 19.030 19.406 1.00 29.38 6 ATOM 805 C ASN A 101 48.732 19.925 18.258 1.00 28.34 6 ATOM 806 O ASN A 101 49.831 20.474 18.133 1.00 29.73 8 ATOM 807 CB ASN A 101 49.573 18.111 19.726 1.00 32.63 6 ATOM 808 CG ASN A 101 49.136 17.044 20.693 1.00 32.29 6 ATOM 809 OD1 ASN A 101 49.095 15.839 20.358 1.00 35.88 8 ATOM 810 ND2 ASN A 101 48.725 17.480 21.868 1.00 33.54 7 ATOM 811 N GLY A 102 47.764 20.158 17.344 1.00 28.24 7 ATOM 812 CA GLY A 102 48.018 20.969 16.192 1.00 28.54 6 ATOM 813 C GLY A 102 48.572 20.122 15.054 1.00 28.73 6 ATOM 814 O GLY A 102 48.848 18.918 15.212 1.00 28.80 8 ATOM 815 N THR A 103 48.797 20.786 13.929 1.00 28.45 7 ATOM 816 CA THR A 103 49.271 20.035 12.755 1.00 27.44 6 ATOM 817 C THR A 103 50.751 20.121 12.584 1.00 27.75 6 ATOM 818 O THR A 103 51.419 19.270 11.979 1.00 28.24 8 ATOM 819 CB THR A 103 48.585 20.545 11.461 1.00 28.39 6 ATOM 820 OG1 THR A 103 49.011 21.911 11.287 1.00 29.31 8 ATOM 821 CG2 THR A 103 47.081 20.410 11.575 1.00 25.68 6 ATOM 822 N GLU A 104 51.410 21.114 13.189 1.00 26.94 7 ATOM 823 CA GLU A 104 52.843 21.274 12.953 1.00 30.65 6 ATOM 824 C GLU A 104 53.682 20.149 13.572 1.00 27.87 6 ATOM 825 O GLU A 104 54.755 19.902 13.010 1.00 30.98 8 ATOM 826 CB GLU A 104 53.353 22.617 13.515 1.00 34.13 6 ATOM 827 CG GLU A 104 52.613 23.746 12.784 1.00 40.22 6 ATOM 828 CD GLU A 104 51.319 24.211 13.411 1.00 44.21 6 ATOM 829 OE1 GLU A 104 50.583 23.551 14.187 1.00 42.68 8 ATOM 830 OE2 GLU A 104 50.972 25.409 13.090 1.00 48.99 8 ATOM 831 N THR A 105 53.210 19.618 14.686 1.00 24.87 7 ATOM 832 CA THR A 105 54.112 18.554 15.230 1.00 25.37 6 ATOM 833 C THR A 105 53.586 17.170 14.962 1.00 24.14 6 ATOM 834 O THR A 105 54.100 16.162 15.504 1.00 23.64 8 ATOM 835 CB THR A 105 54.301 18.763 16.735 1.00 24.29 6 ATOM 836 OG1 THR A 105 53.037 18.773 17.363 1.00 27.37 8 ATOM 837 CG2 THR A 105 55.020 20.098 16.999 1.00 27.01 6 ATOM 838 N HIS A 106 52.456 17.094 14.251 1.00 22.37 7 ATOM 839 CA HIS A 106 51.897 15.760 13.955 1.00 22.53 6 ATOM 840 C HIS A 106 52.748 15.031 12.927 1.00 20.08 6 ATOM 841 O HIS A 106 53.289 15.552 11.960 1.00 22.95 8 ATOM 842 CB HIS A 106 50.457 15.962 13.432 1.00 20.21 6 ATOM 843 CG HIS A 106 49.534 14.791 13.386 1.00 19.83 6 ATOM 844 ND1 HIS A 106 49.650 13.883 12.350 1.00 19.73 7 ATOM 845 CD2 HIS A 106 48.484 14.387 14.112 1.00 18.64 6 ATOM 846 CE1 HIS A 106 48.695 13.003 12.509 1.00 17.48 6 ATOM 847 NE2 HIS A 106 47.914 13.255 13.533 1.00 19.68 7 ATOM 848 N THR A 107 52.772 13.689 13.062 1.00 21.05 7 ATOM 849 CA THR A 107 53.466 12.840 12.117 1.00 20.53 6 ATOM 850 C THR A 107 52.946 13.066 10.697 1.00 20.02 6 ATOM 851 O THR A 107 51.730 13.301 10.684 1.00 20.34 8 ATOM 852 CB THR A 107 53.232 11.366 12.525 1.00 21.22 6 ATOM 853 OG1 THR A 107 53.808 11.185 13.848 1.00 22.21 8 ATOM 854 CG2 THR A 107 53.856 10.364 11.540 1.00 21.83 6 ATOM 855 N TYR A 108 53.769 13.113 9.699 1.00 20.01 7 ATOM 856 CA TYR A 108 53.224 13.286 8.347 1.00 22.77 6 ATOM 857 C TYR A 108 53.796 12.231 7.405 1.00 21.91 6 ATOM 858 O TYR A 108 54.794 11.532 7.605 1.00 19.88 8 ATOM 859 CB TYR A 108 53.505 14.695 7.860 1.00 23.51 6 ATOM 860 CG TYR A 108 54.978 15.076 7.762 1.00 24.54 6 ATOM 861 CD1 TYR A 108 55.707 14.832 6.624 1.00 25.82 6 ATOM 862 CD2 TYR A 108 55.623 15.677 8.857 1.00 26.49 6 ATOM 863 CE1 TYR A 108 57.051 15.146 6.526 1.00 29.12 6 ATOM 864 CE2 TYR A 108 56.970 16.024 8.781 1.00 29.06 6 ATOM 865 CZ TYR A 108 57.664 15.733 7.631 1.00 29.44 6 ATOM 866 OH TYR A 108 58.995 16.072 7.478 1.00 32.47 8 ATOM 867 N VAL A 109 53.052 12.125 6.280 1.00 19.53 7 ATOM 868 CA VAL A 109 53.431 11.213 5.194 1.00 20.38 6 ATOM 869 C VAL A 109 53.653 12.022 3.954 1.00 24.73 6 ATOM 870 O VAL A 109 52.756 12.811 3.553 1.00 23.81 8 ATOM 871 CB VAL A 109 52.263 10.230 4.964 1.00 20.04 6 ATOM 872 CG1 VAL A 109 52.619 9.362 3.731 1.00 23.57 6 ATOM 873 CG2 VAL A 109 51.946 9.420 6.209 1.00 17.72 6 ATOM 874 N ASP A 110 54.753 11.885 3.237 1.00 25.18 7 ATOM 875 CA ASP A 110 55.054 12.663 2.047 1.00 28.26 6 ATOM 876 C ASP A 110 55.453 11.784 0.881 1.00 25.00 6 ATOM 877 O ASP A 110 56.220 10.815 1.006 1.00 23.50 8 ATOM 878 CB ASP A 110 56.199 13.596 2.383 1.00 34.46 6 ATOM 879 CG ASP A 110 56.031 15.027 1.970 1.00 42.11 6 ATOM 880 OD1 ASP A 110 56.945 15.774 2.403 1.00 48.30 8 ATOM 881 OD2 ASP A 110 55.098 15.496 1.290 1.00 46.79 8 ATOM 882 N VAL A 111 54.851 11.964 −0.272 1.00 24.14 7 ATOM 883 CA VAL A 111 55.111 11.236 −1.493 1.00 23.80 6 ATOM 884 C VAL A 111 56.023 12.085 −2.363 1.00 24.56 6 ATOM 885 O VAL A 111 55.572 13.037 −3.027 1.00 25.12 8 ATOM 886 CB VAL A 111 53.771 10.929 −2.218 1.00 23.25 6 ATOM 887 CG1 VAL A 111 54.020 10.068 −3.456 1.00 22.00 6 ATOM 888 CG2 VAL A 111 52.810 10.285 −1.246 1.00 22.35 6 ATOM 889 N PRO A 112 57.278 11.687 −2.453 1.00 26.28 7 ATOM 890 CA PRO A 112 58.274 12.438 −3.222 1.00 27.97 6 ATOM 891 C PRO A 112 57.906 12.619 −4.650 1.00 30.72 6 ATOM 892 O PRO A 112 57.272 11.711 −5.253 1.00 30.37 8 ATOM 893 CB PRO A 112 59.532 11.573 −3.106 1.00 27.29 6 ATOM 894 CG PRO A 112 59.413 10.926 −1.769 1.00 27.60 6 ATOM 895 CD PRO A 112 57.905 10.536 −1.762 1.00 24.64 6 ATOM 896 N GLY A 113 58.211 13.800 −5.209 1.00 30.66 7 ATOM 897 CA GLY A 113 57.940 14.000 −6.614 1.00 32.72 6 ATOM 898 C GLY A 113 56.543 14.464 −6.926 1.00 31.39 6 ATOM 899 O GLY A 113 56.346 15.614 −7.280 1.00 30.61 8 ATOM 900 N LEU A 114 55.558 13.575 −6.772 1.00 27.67 7 ATOM 901 CA LEU A 114 54.192 13.922 −7.023 1.00 28.50 6 ATOM 902 C LEU A 114 53.677 15.086 −6.186 1.00 29.37 6 ATOM 903 O LEU A 114 52.810 15.829 −6.657 1.00 33.05 8 ATOM 904 CB LEU A 114 53.283 12.710 −6.702 1.00 29.66 6 ATOM 905 CG LEU A 114 53.515 11.551 −7.669 1.00 31.75 6 ATOM 906 CD1 LEU A 114 52.703 10.351 −7.233 1.00 31.73 6 ATOM 907 CD2 LEU A 114 53.134 11.977 −9.059 1.00 35.50 6 ATOM 908 N SER A 115 54.161 15.180 −4.965 1.00 26.50 7 ATOM 909 CA SER A 115 53.664 16.206 −4.063 1.00 27.52 6 ATOM 910 C SER A 115 54.245 17.582 −4.400 1.00 30.00 6 ATOM 911 O SER A 115 53.590 18.536 −3.932 1.00 28.18 8 ATOM 912 CB SER A 115 53.978 15.885 −2.599 1.00 25.46 6 ATOM 913 OG SER A 115 55.407 15.846 −2.464 1.00 30.73 8 ATOM 914 N THR A 116 55.312 17.617 −5.177 1.00 30.25 7 ATOM 915 CA THR A 116 55.884 18.969 −5.426 1.00 32.64 6 ATOM 916 C THR A 116 55.854 19.345 −6.870 1.00 33.28 6 ATOM 917 O THR A 116 56.516 20.337 −7.260 1.00 37.48 8 ATOM 918 CB THR A 116 57.318 19.018 −4.839 1.00 31.68 6 ATOM 919 OG1 THR A 116 58.066 17.923 −5.419 1.00 33.81 8 ATOM 920 CG2 THR A 116 57.348 18.863 −3.344 1.00 30.91 6 ATOM 921 N MET A 117 55.075 18.691 −7.725 1.00 34.70 7 ATOM 922 CA MET A 117 54.978 19.104 −9.116 1.00 36.76 6 ATOM 923 C MET A 117 53.599 19.679 −9.408 1.00 35.12 6 ATOM 924 O MET A 117 52.722 19.561 −8.569 1.00 34.04 8 ATOM 925 CB MET A 117 55.258 17.952 −10.067 1.00 38.70 6 ATOM 926 CG MET A 117 54.494 16.690 −9.707 1.00 41.51 6 ATOM 927 SD MET A 117 55.327 15.244 −10.403 1.00 45.13 16 ATOM 928 CE MET A 117 55.643 15.848 −12.065 1.00 43.90 6 ATOM 929 N LEU A 118 53.449 20.272 −10.578 1.00 35.18 7 ATOM 930 CA LEU A 118 52.173 20.846 −10.995 1.00 36.73 6 ATOM 931 C LEU A 118 51.570 21.660 −9.877 1.00 36.48 6 ATOM 932 O LEU A 118 52.236 22.552 −9.330 1.00 36.60 8 ATOM 933 CB LEU A 118 51.252 19.706 −11.478 1.00 38.22 6 ATOM 934 CG LEU A 118 51.872 18.829 −12.571 1.00 39.36 6 ATOM 935 CD1 LEU A 118 51.001 17.679 −13.051 1.00 41.36 6 ATOM 936 CD2 LEU A 118 52.194 19.710 −13.783 1.00 41.80 6 ATOM 937 N GLU A 119 50.329 21.339 −9.481 1.00 38.80 7 ATOM 938 CA GLU A 119 49.645 22.049 −8.411 1.00 37.83 6 ATOM 939 C GLU A 119 50.401 22.088 −7.102 1.00 38.27 6 ATOM 940 O GLU A 119 50.416 23.101 −6.393 1.00 38.36 8 ATOM 941 CB GLU A 119 48.255 21.394 −8.141 1.00 41.10 6 ATOM 942 CG GLU A 119 47.470 22.109 −7.049 1.00 41.69 6 ATOM 943 CD GLU A 119 46.082 21.559 −6.784 1.00 44.93 6 ATOM 944 OE1 GLU A 119 45.654 20.593 −7.453 1.00 40.85 8 ATOM 945 OE2 GLU A 119 45.379 22.098 −5.892 1.00 45.21 8 ATOM 946 N GLY A 120 51.165 21.031 −6.805 1.00 35.61 7 ATOM 947 CA GLY A 120 51.945 20.951 −5.595 1.00 33.60 6 ATOM 948 C GLY A 120 53.033 22.013 −5.540 1.00 34.42 6 ATOM 949 O GLY A 120 53.390 22.405 −4.437 1.00 36.33 8 ATOM 950 N ALA A 121 53.588 22.394 −6.677 1.00 35.01 7 ATOM 951 CA ALA A 121 54.622 23.437 −6.741 1.00 35.93 6 ATOM 952 C ALA A 121 54.069 24.789 −6.295 1.00 39.30 6 ATOM 953 O ALA A 121 54.752 25.536 −5.588 1.00 40.98 8 ATOM 954 CB ALA A 121 55.189 23.547 −8.150 1.00 32.29 6 ATOM 955 N SER A 122 52.818 25.124 −6.644 1.00 41.40 7 ATOM 956 CA SER A 122 52.261 26.415 −6.226 1.00 44.40 6 ATOM 957 C SER A 122 51.626 26.354 −4.849 1.00 45.24 6 ATOM 958 O SER A 122 51.056 27.328 −4.339 1.00 44.99 8 ATOM 959 CB SER A 122 51.226 26.909 −7.241 1.00 45.02 6 ATOM 960 OG SER A 122 50.178 25.972 −7.432 1.00 46.98 8 ATOM 961 N ARG A 123 51.634 25.169 −4.197 1.00 45.65 7 ATOM 962 CA ARG A 123 51.045 24.991 −2.876 1.00 44.81 6 ATOM 963 C ARG A 123 51.908 24.083 −2.006 1.00 44.93 6 ATOM 964 O ARG A 123 51.557 22.916 −1.788 1.00 44.88 8 ATOM 965 CB ARG A 123 49.631 24.419 −2.992 1.00 45.81 6 ATOM 966 CG ARG A 123 48.629 25.367 −3.630 1.00 46.85 6 ATOM 967 CD ARG A 123 47.248 24.736 −3.714 1.00 50.24 6 ATOM 968 NE ARG A 123 46.466 24.971 −2.504 1.00 52.21 7 ATOM 969 CZ ARG A 123 45.271 24.437 −2.271 1.00 52.64 6 ATOM 970 NH1 ARG A 123 44.718 23.633 −3.169 1.00 52.96 7 ATOM 971 NH2 ARG A 123 44.633 24.708 −1.141 1.00 53.34 7 ATOM 972 N PRO A 124 52.717 24.827 −1.604 1.00 44.27 7 ATOM 973 CA PRO A 124 53.669 24.219 −0.725 1.00 43.54 6 ATOM 974 C PRO A 124 53.075 23.501 0.473 1.00 43.43 6 ATOM 975 O PRO A 124 52.427 24.264 1.223 1.00 44.21 8 ATOM 976 CB PRO A 124 54.534 25.391 −0.224 1.00 43.61 6 ATOM 977 CG PRO A 124 54.396 26.439 −1.257 1.00 44.17 6 ATOM 978 CD PRO A 124 52.971 26.302 −1.746 1.00 44.92 6 ATOM 979 N GLY A 125 53.248 21.897 0.840 1.00 39.19 7 ATOM 980 CA GLY A 125 52.585 21.453 2.061 1.00 34.50 6 ATOM 981 C GLY A 125 51.230 20.789 1.809 1.00 32.64 6 ATOM 982 O GLY A 125 50.689 20.112 2.669 1.00 32.97 8 ATOM 983 N HIS A 126 50.594 21.246 0.725 1.00 29.92 7 ATOM 984 CA HIS A 126 49.259 20.776 0.381 1.00 29.41 6 ATOM 985 C HIS A 126 49.186 19.276 0.256 1.00 29.27 6 ATOM 986 O HIS A 126 48.500 18.637 1.071 1.00 29.29 8 ATOM 987 CB HIS A 126 48.782 21.451 −0.934 1.00 29.82 6 ATOM 988 CG HIS A 126 47.453 20.951 −1.417 1.00 30.87 6 ATOM 989 ND1 HIS A 126 46.254 21.263 −0.790 1.00 32.42 7 ATOM 990 CD2 HIS A 126 47.135 20.149 −2.435 1.00 30.12 6 ATOM 991 CE1 HIS A 126 45.274 20.643 −1.373 1.00 30.81 6 ATOM 992 NE2 HIS A 126 45.765 19.970 −2.384 1.00 33.87 7 ATOM 993 N PHE A 127 49.882 18.662 −0.698 1.00 25.60 7 ATOM 994 CA PHE A 127 49.770 17.232 −0.922 1.00 25.14 6 ATOM 995 C PHE A 127 50.320 16.367 0.221 1.00 24.25 6 ATOM 996 O PHE A 127 49.733 15.332 0.490 1.00 23.64 8 ATOM 997 CB PHE A 127 50.454 16.851 −2.264 1.00 25.66 6 ATOM 998 CG PHE A 127 49.518 17.250 −3.398 1.00 24.51 6 ATOM 999 CD1 PHE A 127 49.899 18.239 −4.302 1.00 25.76 6 ATOM 1000 CD2 PHE A 127 48.239 16.734 −3.509 1.00 26.77 6 ATOM 1001 CE1 PHE A 127 49.026 18.618 −5.301 1.00 27.57 6 ATOM 1002 CE2 PHE A 127 47.381 17.086 −4.518 1.00 27.77 6 ATOM 1003 CZ PHE A 127 47.749 18.072 −5.444 1.00 28.09 6 ATOM 1004 N ARG A 128 51.218 16.966 1.006 1.00 24.68 7 ATOM 1005 CA ARG A 128 51.645 16.377 2.261 1.00 23.44 6 ATOM 1006 C ARG A 128 50.408 16.283 3.155 1.00 21.06 6 ATOM 1007 O ARG A 128 50.190 15.299 3.852 1.00 22.12 8 ATOM 1008 CB ARG A 128 52.743 17.172 2.975 1.00 26.43 6 ATOM 1009 CG ARG A 128 53.051 16.644 4.371 1.00 28.47 6 ATOM 1010 CD ARG A 128 54.116 17.508 5.117 1.00 27.86 6 ATOM 1011 NE ARG A 128 55.345 17.336 4.336 1.00 31.98 7 ATOM 1012 CZ ARG A 128 56.526 17.872 4.699 1.00 36.93 6 ATOM 1013 NH1 ARG A 128 56.631 18.561 5.825 1.00 34.28 7 ATOM 1014 NH2 ARG A 128 57.586 17.630 3.912 1.00 38.42 7 ATOM 1015 N GLY A 129 49.588 17.337 3.161 1.00 21.21 7 ATOM 1016 CA GLY A 129 48.391 17.274 4.018 1.00 21.01 6 ATOM 1017 C GLY A 129 47.468 16.152 3.484 1.00 21.29 6 ATOM 1018 O GLY A 129 46.782 15.601 4.321 1.00 21.30 8 ATOM 1019 N VAL A 130 47.317 16.084 2.166 1.00 21.70 7 ATOM 1020 CA VAL A 130 46.441 15.028 1.634 1.00 21.40 6 ATOM 1021 C VAL A 130 46.908 13.587 1.970 1.00 20.52 6 ATOM 1022 O VAL A 130 46.140 12.807 2.542 1.00 19.78 8 ATOM 1023 CB VAL A 130 46.256 15.179 0.107 1.00 22.23 6 ATOM 1024 CG1 VAL A 130 45.496 13.992 −0.479 1.00 22.29 6 ATOM 1025 CG2 VAL A 130 45.587 16.550 −0.161 1.00 22.53 6 ATOM 1026 N SER A 131 48.184 13.286 1.709 1.00 22.62 7 ATOM 1027 CA SER A 131 48.669 11.951 2.032 1.00 22.39 6 ATOM 1028 C SER A 131 48.617 11.685 3.541 1.00 20.26 6 ATOM 1029 O SER A 131 48.328 10.545 3.924 1.00 22.14 8 ATOM 1030 CB SER A 131 50.095 11.641 1.549 1.00 22.52 6 ATOM 1031 OG SER A 131 50.924 12.773 1.784 1.00 24.21 8 ATOM 1032 N THR A 132 48.883 12.678 4.393 1.00 17.99 7 ATOM 1033 CA THR A 132 48.785 12.419 5.812 1.00 17.46 6 ATOM 1034 C THR A 132 47.375 12.119 6.296 1.00 17.48 6 ATOM 1035 O THR A 132 47.180 11.104 7.013 1.00 17.25 8 ATOM 1036 CB THR A 132 49.386 13.645 6.619 1.00 17.40 6 ATOM 1037 OG1 THR A 132 50.726 13.812 6.145 1.00 20.91 8 ATOM 1038 CG2 THR A 132 49.302 13.374 8.096 1.00 18.97 6 ATOM 1039 N ILE A 133 46.378 12.918 5.840 1.00 17.51 7 ATOM 1040 CA ILE A 133 45.048 12.635 6.366 1.00 17.42 6 ATOM 1041 C ILE A 133 44.514 11.317 5.727 1.00 17.76 6 ATOM 1042 O ILE A 133 43.831 10.598 6.432 1.00 16.73 8 ATOM 1043 CB ILE A 133 44.056 13.814 6.199 1.00 19.04 6 ATOM 1044 CG1 ILE A 133 42.772 13.574 6.991 1.00 18.12 6 ATOM 1045 CG2 ILE A 133 43.692 14.007 4.713 1.00 19.62 6 ATOM 1046 CD1 ILE A 133 43.077 13.562 8.543 1.00 19.23 6 ATOM 1047 N VAL A 134 44.834 11.013 4.468 1.00 20.06 7 ATOM 1048 CA VAL A 134 44.318 9.805 3.843 1.00 20.66 6 ATOM 1049 C VAL A 134 44.943 8.567 4.523 1.00 16.68 6 ATOM 1050 O VAL A 134 44.181 7.608 4.840 1.00 16.16 8 ATOM 1051 CB VAL A 134 44.556 9.769 2.329 1.00 20.12 6 ATOM 1052 CG1 VAL A 134 43.968 8.529 1.685 1.00 20.31 6 ATOM 1053 CG2 VAL A 134 43.953 11.019 1.680 1.00 21.96 6 ATOM 1054 N SER A 135 46.232 8.622 4.793 1.00 17.42 7 ATOM 1055 CA SER A 135 46.862 7.515 5.554 1.00 18.57 6 ATOM 1056 C SER A 135 46.167 7.337 6.870 1.00 18.10 6 ATOM 1057 O SER A 135 45.906 6.226 7.307 1.00 17.58 8 ATOM 1058 CB SER A 135 48.367 7.725 5.776 1.00 21.85 6 ATOM 1059 OG SER A 135 49.165 7.574 4.629 1.00 26.07 8 ATOM 1060 N LYS A 136 45.960 8.454 7.642 1.00 17.06 7 ATOM 1061 CA LYS A 136 45.344 8.319 8.939 1.00 16.75 6 ATOM 1062 C LYS A 136 43.943 7.726 8.855 1.00 16.59 6 ATOM 1063 O LYS A 136 43.549 6.804 9.565 1.00 17.77 8 ATOM 1064 CB LYS A 136 45.347 9.698 9.654 1.00 17.50 6 ATOM 1065 CG LYS A 136 44.778 9.658 11.055 1.00 17.92 6 ATOM 1066 CD LYS A 136 45.193 10.949 11.821 1.00 18.19 6 ATOM 1067 CE LYS A 136 44.719 10.824 13.255 1.00 20.47 6 ATOM 1068 NZ LYS A 136 45.341 11.921 14.099 1.00 21.74 7 ATOM 1069 N LEU A 137 43.114 8.215 7.905 1.00 16.58 7 ATOM 1070 CA LEU A 137 41.820 7.610 7.620 1.00 16.97 6 ATOM 1071 C LEU A 137 41.917 6.145 7.208 1.00 16.87 6 ATOM 1072 O LEU A 137 41.086 5.366 7.671 1.00 18.31 8 ATOM 1073 CB LEU A 137 41.186 8.426 6.450 1.00 16.26 6 ATOM 1074 CG LEU A 137 40.680 9.774 6.970 1.00 19.05 6 ATOM 1075 CD1 LEU A 137 40.287 10.582 5.686 1.00 19.51 6 ATOM 1076 CD2 LEU A 137 39.540 9.723 7.939 1.00 20.72 6 ATOM 1077 N PHE A 138 42.967 5.788 6.451 1.00 16.58 7 ATOM 1078 CA PHE A 138 43.010 4.341 6.127 1.00 18.39 6 ATOM 1079 C PHE A 138 43.255 3.486 7.348 1.00 18.60 6 ATOM 1080 O PHE A 138 42.757 2.384 7.504 1.00 17.30 8 ATOM 1081 CB PHE A 138 44.122 4.115 5.093 1.00 17.12 6 ATOM 1082 CG PHE A 138 43.764 4.570 3.689 1.00 18.73 6 ATOM 1083 CD1 PHE A 138 44.806 4.543 2.766 1.00 17.88 6 ATOM 1084 CD2 PHE A 138 42.473 4.892 3.307 1.00 18.91 6 ATOM 1085 CE1 PHE A 138 44.536 4.879 1.448 1.00 20.01 6 ATOM 1086 CE2 PHE A 138 42.230 5.257 1.997 1.00 19.56 6 ATOM 1087 CZ PHE A 138 43.254 5.215 1.074 1.00 19.96 6 ATOM 1088 N ASN A 139 44.082 4.007 8.264 1.00 18.42 7 ATOM 1089 CA ASN A 139 44.379 3.252 9.498 1.00 18.84 6 ATOM 1090 C ASN A 139 43.214 3.179 10.420 1.00 18.89 6 ATOM 1091 O ASN A 139 43.006 2.188 11.154 1.00 20.77 8 ATOM 1092 CB ASN A 139 45.584 3.896 10.226 1.00 18.65 6 ATOM 1093 CG ASN A 139 46.893 3.695 9.486 1.00 21.58 6 ATOM 1094 OD1 ASN A 139 47.077 2.678 8.835 1.00 23.27 8 ATOM 1095 ND2 ASN A 139 47.838 4.616 9.605 1.00 23.11 7 ATOM 1096 N LEU A 140 42.380 4.245 10.477 1.00 18.73 7 ATOM 1097 CA LEU A 140 41.227 4.287 11.337 1.00 19.89 6 ATOM 1098 C LEU A 140 40.035 3.500 10.798 1.00 22.66 6 ATOM 1099 O LEU A 140 39.348 2.886 11.581 1.00 23.40 8 ATOM 1100 CB LEU A 140 40.725 5.736 11.530 1.00 19.74 6 ATOM 1101 CG LEU A 140 41.667 6.734 12.211 1.00 20.69 6 ATOM 1102 CD1 LEU A 140 41.159 8.189 12.222 1.00 20.47 6 ATOM 1103 CD2 LEU A 140 41.923 6.357 13.687 1.00 21.82 6 ATOM 1104 N VAL A 141 39.777 3.644 9.493 1.00 21.89 7 ATOM 1105 CA VAL A 141 38.625 2.951 8.912 1.00 18.58 6 ATOM 1106 C VAL A 141 38.930 1.566 8.477 1.00 18.27 6 ATOM 1107 O VAL A 141 37.992 0.726 8.348 1.00 21.83 8 ATOM 1108 CB VAL A 141 38.121 3.897 7.749 1.00 17.89 6 ATOM 1109 CG1 VAL A 141 37.004 3.204 6.948 1.00 19.45 6 ATOM 1110 CG2 VAL A 141 37.684 5.229 8.360 1.00 19.31 6 ATOM 1111 N GLN A 142 40.157 1.207 8.147 1.00 19.32 7 ATOM 1112 CA GLN A 142 40.614 −0.046 7.611 1.00 22.31 6 ATOM 1113 C GLN A 142 39.731 −0.535 6.460 1.00 19.60 6 ATOM 1114 O GLN A 142 39.182 −1.647 6.518 1.00 20.68 8 ATOM 1115 CB GLN A 142 40.661 −1.162 8.674 1.00 23.95 6 ATOM 1116 CG GLN A 142 41.594 −0.685 9.829 1.00 28.73 6 ATOM 1117 CD GLN A 142 41.536 −1.705 10.951 1.00 34.39 6 ATOM 1118 OE1 GLN A 142 42.491 −2.469 11.021 1.00 39.24 8 ATOM 1119 NE2 GLN A 142 40.502 −1.784 11.754 1.00 35.26 7 ATOM 1120 N PRO A 143 39.558 0.297 5.442 1.00 18.88 7 ATOM 1121 CA PRO A 143 38.717 −0.119 4.346 1.00 18.57 6 ATOM 1122 C PRO A 143 39.398 −1.140 3.497 1.00 19.27 6 ATOM 1123 O PRO A 143 40.627 −1.225 3.382 1.00 21.22 8 ATOM 1124 CB PRO A 143 38.538 1.179 3.558 1.00 17.81 6 ATOM 1125 CG PRO A 143 39.829 1.905 3.755 1.00 17.73 6 ATOM 1126 CD PRO A 143 40.201 1.627 5.230 1.00 17.54 6 ATOM 1127 N ASP A 144 38.648 −1.982 2.768 1.00 17.55 7 ATOM 1128 CA ASP A 144 39.097 −2.852 1.720 1.00 20.28 6 ATOM 1129 C ASP A 144 39.283 −2.125 0.399 1.00 19.25 6 ATOM 1130 O ASP A 144 40.083 −2.459 −0.481 1.00 20.98 8 ATOM 1131 CB ASP A 144 38.033 −3.936 1.546 1.00 20.76 6 ATOM 1132 CG ASP A 144 37.957 −4.815 2.798 1.00 26.72 6 ATOM 1133 OD1 ASP A 144 36.961 −4.629 3.528 1.00 28.28 8 ATOM 1134 OD2 ASP A 144 38.895 −5.587 3.031 1.00 31.50 8 ATOM 1135 N ILE A 145 38.477 −1.081 0.131 1.00 17.25 7 ATOM 1136 CA ILE A 145 38.375 −0.260 −1.035 1.00 18.60 6 ATOM 1137 C ILE A 145 38.239 1.190 −0.687 1.00 18.09 6 ATOM 1138 O ILE A 145 37.607 1.491 0.327 1.00 18.47 8 ATOM 1139 CB ILE A 145 37.081 −0.719 −1.802 1.00 22.13 6 ATOM 1140 CG1 ILE A 145 37.350 −2.164 −2.291 1.00 26.63 6 ATOM 1141 CG2 ILE A 145 36.613 0.193 −2.934 1.00 28.58 6 ATOM 1142 CD1 ILE A 145 35.987 −2.820 −2.537 1.00 33.01 6 ATOM 1143 N ALA A 146 38.745 2.119 −1.471 1.00 18.54 7 ATOM 1144 CA ALA A 146 38.555 3.525 −1.287 1.00 17.65 6 ATOM 1145 C ALA A 146 38.386 4.174 −2.669 1.00 18.82 6 ATOM 1146 O ALA A 146 39.158 3.831 −3.590 1.00 20.86 8 ATOM 1147 CB ALA A 146 39.754 4.169 −0.561 1.00 17.02 6 ATOM 1148 N CYS A 147 37.421 5.032 −2.758 1.00 17.39 7 ATOM 1149 CA CYS A 147 37.059 5.669 −4.042 1.00 19.79 6 ATOM 1150 C CYS A 147 37.462 7.132 −4.108 1.00 20.20 6 ATOM 1151 O CYS A 147 37.292 7.934 −3.181 1.00 20.69 8 ATOM 1152 CB CYS A 147 35.534 5.576 −4.235 1.00 21.84 6 ATOM 1153 SG CYS A 147 34.881 3.895 −4.275 1.00 25.91 16 ATOM 1154 N PHE A 148 38.073 7.481 −5.256 1.00 20.78 7 ATOM 1155 CA PHE A 148 38.521 8.824 −5.534 1.00 20.56 6 ATOM 1156 C PHE A 148 38.105 9.201 −6.955 1.00 20.31 6 ATOM 1157 O PHE A 148 38.047 8.291 −7.790 1.00 21.33 8 ATOM 1158 CB PHE A 148 40.044 8.856 −5.392 1.00 19.98 6 ATOM 1159 CG PHE A 148 40.527 8.697 −3.964 1.00 21.76 6 ATOM 1160 CD1 PHE A 148 40.803 7.418 −3.472 1.00 21.62 6 ATOM 1161 CD2 PHE A 148 40.682 9.781 −3.137 1.00 24.08 6 ATOM 1162 CE1 PHE A 148 41.217 7.237 −2.164 1.00 21.64 6 ATOM 1163 CE2 PHE A 148 41.150 9.580 −1.833 1.00 22.23 6 ATOM 1164 CZ PHE A 148 41.384 8.321 −1.337 1.00 21.48 6 ATOM 1165 N GLY A 149 37.874 10.485 −7.215 1.00 19.66 7 ATOM 1166 CA GLY A 149 37.457 10.782 −8.630 1.00 19.28 6 ATOM 1167 C GLY A 149 38.663 10.981 −9.537 1.00 21.16 6 ATOM 1168 O GLY A 149 39.696 11.548 −9.117 1.00 25.03 8 ATOM 1169 N GLU A 150 38.524 10.707 −10.848 1.00 21.70 7 ATOM 1170 CA GLU A 150 39.588 10.939 −11.809 1.00 25.98 6 ATOM 1171 C GLU A 150 39.777 12.386 −12.160 1.00 25.10 6 ATOM 1172 O GLU A 150 40.841 12.764 −12.668 1.00 26.55 8 ATOM 1173 CB GLU A 150 39.316 10.178 −13.146 1.00 28.34 6 ATOM 1174 CG GLU A 150 39.447 8.683 −12.924 1.00 30.38 6 ATOM 1175 CD GLU A 150 39.464 7.923 −14.241 1.00 36.75 6 ATOM 1176 OE1 GLU A 150 39.222 8.536 −15.309 1.00 39.43 8 ATOM 1177 OE2 GLU A 150 39.770 6.715 −14.171 1.00 39.37 8 ATOM 1178 N LYS A 151 38.795 13.240 −11.874 1.00 25.17 7 ATOM 1179 CA LYS A 151 38.970 14.660 −12.162 1.00 28.17 6 ATOM 1180 C LYS A 151 40.159 15.229 −11.400 1.00 29.47 6 ATOM 1181 O LYS A 151 40.955 16.017 −11.930 1.00 29.69 8 ATOM 1182 CB LYS A 151 37.710 15.423 −11.787 1.00 30.49 6 ATOM 1183 CG LYS A 151 37.865 16.877 −12.255 1.00 34.63 6 ATOM 1184 CD LYS A 151 37.021 17.827 −11.434 1.00 40.81 6 ATOM 1185 CE LYS A 151 37.161 19.249 −12.007 1.00 42.71 6 ATOM 1186 NZ LYS A 151 35.905 20.032 −11.825 1.00 46.87 7 ATOM 1187 N ASP A 152 40.274 14.877 −10.114 1.00 26.84 7 ATOM 1188 CA ASP A 152 41.456 15.268 −9.322 1.00 26.83 6 ATOM 1189 C ASP A 152 42.545 14.241 −9.529 1.00 26.30 6 ATOM 1190 O ASP A 152 42.933 13.366 −8.715 1.00 24.28 8 ATOM 1191 CB ASP A 152 41.078 15.419 −7.846 1.00 29.39 6 ATOM 1192 N PHE A 153 43.137 14.340 −10.746 1.00 24.76 7 ATOM 1193 CA PHE A 153 44.063 13.342 −11.241 1.00 24.28 6 ATOM 1194 C PHE A 153 45.350 13.353 −10.435 1.00 24.40 6 ATOM 1195 O PHE A 153 45.891 12.270 −10.274 1.00 24.91 8 ATOM 1196 CB PHE A 153 44.385 13.509 −12.748 1.00 26.30 6 ATOM 1197 CG PHE A 153 45.137 14.809 −12.939 1.00 29.67 6 ATOM 1198 CD1 PHE A 153 46.517 14.828 −13.025 1.00 30.48 6 ATOM 1199 CD2 PHE A 153 44.443 16.015 −13.033 1.00 32.69 6 ATOM 1200 CE1 PHE A 153 47.203 16.017 −13.147 1.00 31.59 6 ATOM 1201 CE2 PHE A 153 45.124 17.212 −13.186 1.00 33.09 6 ATOM 1202 CZ PHE A 153 46.511 17.215 −13.241 1.00 34.20 6 ATOM 1203 N GLN A 154 45.781 14.510 −9.931 1.00 25.98 7 ATOM 1204 CA GLN A 154 47.028 14.521 −9.174 1.00 22.85 6 ATOM 1205 C GLN A 154 46.851 13.825 −7.837 1.00 22.38 6 ATOM 1206 O GLN A 154 47.695 13.032 −7.413 1.00 22.53 8 ATOM 1207 CB GLN A 154 47.542 15.952 −8.933 1.00 24.08 6 ATOM 1208 CG GLN A 154 48.929 15.967 −8.287 1.00 26.39 6 ATOM 1209 CD GLN A 154 49.688 17.287 −8.508 1.00 28.37 6 ATOM 1210 OE1 GLN A 154 49.098 18.244 −8.993 1.00 28.49 8 ATOM 1211 NE2 GLN A 154 50.978 17.318 −8.158 1.00 26.87 7 ATOM 1212 N GLN A 155 45.747 14.096 −7.174 1.00 21.22 7 ATOM 1213 CA GLN A 155 45.470 13.411 −5.896 1.00 21.76 6 ATOM 1214 C GLN A 155 45.362 11.902 −6.092 1.00 21.39 6 ATOM 1215 O GLN A 155 45.852 11.100 −5.289 1.00 20.96 8 ATOM 1216 CB GLN A 155 44.157 13.885 −5.251 1.00 23.33 6 ATOM 1217 CG GLN A 155 44.285 15.020 −4.241 0.50 22.16 6 ATOM 1218 CD GLN A 155 43.185 14.991 −3.184 0.50 22.84 6 ATOM 1219 OE1 GLN A 155 42.574 13.952 −2.872 0.50 25.23 8 ATOM 1220 NE2 GLN A 155 42.921 16.140 −2.600 0.50 20.85 7 ATOM 1221 N LEU A 156 44.752 11.455 −7.214 1.00 20.25 7 ATOM 1222 CA LEU A 156 44.592 10.045 −7.465 1.00 18.93 6 ATOM 1223 C LEU A 156 45.938 9.367 −7.681 1.00 20.91 6 ATOM 1224 O LEU A 156 46.240 8.334 −7.081 1.00 20.99 8 ATOM 1225 CB LEU A 156 43.684 9.840 −8.695 1.00 20.06 6 ATOM 1226 CG LEU A 156 43.409 8.396 −9.060 1.00 21.79 6 ATOM 1227 CD1 LEU A 156 42.773 7.624 −7.893 1.00 20.19 6 ATOM 1228 CD2 LEU A 156 42.493 8.367 −10.300 1.00 23.41 6 ATOM 1229 N ALA A 157 46.790 9.991 −8.498 1.00 21.27 7 ATOM 1230 CA ALA A 157 48.139 9.424 −8.654 1.00 20.85 6 ATOM 1231 C ALA A 157 48.896 9.402 −7.339 1.00 22.15 6 ATOM 1232 O ALA A 157 49.617 8.451 −7.039 1.00 23.09 8 ATOM 1233 CB ALA A 157 48.919 10.292 −9.658 1.00 21.65 6 ATOM 1234 N LEU A 158 48.771 10.447 −6.537 1.00 21.63 7 ATOM 1235 CA LEU A 158 49.507 10.508 −5.235 1.00 20.79 6 ATOM 1236 C LEU A 158 49.117 9.373 −4.311 1.00 22.51 6 ATOM 1237 O LEU A 158 49.950 8.663 −3.702 1.00 22.35 8 ATOM 1238 CB LEU A 158 49.227 11.847 −4.583 1.00 23.18 6 ATOM 1239 CG LEU A 158 49.828 12.175 −3.211 1.00 25.19 6 ATOM 1240 CD1 LEU A 158 51.099 12.952 −3.381 1.00 28.19 6 ATOM 1241 CD2 LEU A 158 48.782 12.989 −2.433 1.00 26.28 6 ATOM 1242 N ILE A 159 47.765 9.231 −4.212 1.00 18.01 7 ATOM 1243 CA ILE A 159 47.322 8.127 −3.317 1.00 19.99 6 ATOM 1244 C ILE A 159 47.680 6.760 −3.864 1.00 18.66 6 ATOM 1245 O ILE A 159 48.038 5.871 −3.083 1.00 19.24 8 ATOM 1246 CB ILE A 159 45.805 8.275 −3.083 1.00 23.08 6 ATOM 1247 CG1 ILE A 159 45.455 9.626 −2.443 1.00 21.73 6 ATOM 1248 CG2 ILE A 159 45.232 7.181 −2.187 1.00 23.20 6 ATOM 1249 CD1 ILE A 159 46.056 9.774 −1.063 1.00 27.28 6 ATOM 1250 N ARG A 160 47.514 6.493 −5.148 1.00 20.78 7 ATOM 1251 CA ARG A 160 47.956 5.202 −5.694 1.00 20.24 6 ATOM 1252 C ARG A 160 49.422 4.914 −5.397 1.00 21.57 6 ATOM 1253 O ARG A 160 49.738 3.802 −4.971 1.00 19.80 8 ATOM 1254 CB ARG A 160 47.708 5.074 −7.218 1.00 21.86 6 ATOM 1255 CG ARG A 160 46.192 5.007 −7.567 1.00 21.60 6 ATOM 1256 CD ARG A 160 46.195 4.575 −9.066 1.00 25.76 6 ATOM 1257 NE ARG A 160 44.867 4.625 −9.678 1.00 29.84 7 ATOM 1258 CZ ARG A 160 43.905 3.713 −9.455 1.00 32.53 6 ATOM 1259 NH1 ARG A 160 44.040 2.653 −8.651 1.00 32.58 7 ATOM 1260 NH2 ARG A 160 42.788 3.911 −10.168 1.00 34.80 7 ATOM 1261 N LYS A 161 50.322 5.905 −5.460 1.00 20.74 7 ATOM 1262 CA LYS A 161 51.733 5.714 −5.164 1.00 19.39 6 ATOM 1263 C LYS A 161 51.925 5.506 −3.674 1.00 19.31 6 ATOM 1264 O LYS A 161 52.628 4.596 −3.191 1.00 22.15 8 ATOM 1265 CB LYS A 161 52.523 6.929 −5.649 1.00 21.10 6 ATOM 1266 CG LYS A 161 54.009 6.900 −5.202 1.00 24.79 6 ATOM 1267 CD LYS A 161 54.612 5.615 −5.820 1.00 28.31 6 ATOM 1268 CE LYS A 161 56.100 5.758 −6.162 1.00 31.56 6 ATOM 1269 NZ LYS A 161 56.913 6.424 −5.128 1.00 26.44 7 ATOM 1270 N MET A 162 51.191 6.312 −2.834 1.00 20.30 7 ATOM 1271 CA MET A 162 51.287 6.115 −1.383 1.00 18.85 6 ATOM 1272 C MET A 162 50.851 4.750 −0.908 1.00 21.35 6 ATOM 1273 O MET A 162 51.504 4.085 −0.089 1.00 20.93 8 ATOM 1274 CB MET A 162 50.412 7.231 −0.702 1.00 21.14 6 ATOM 1275 CG MET A 162 50.512 7.132 0.818 1.00 21.47 6 ATOM 1276 SD MET A 162 49.291 8.186 1.642 1.00 23.59 16 ATOM 1277 CE MET A 162 47.948 6.994 1.780 1.00 27.52 6 ATOM 1278 N VAL A 163 49.808 4.217 −1.577 1.00 19.66 7 ATOM 1279 CA VAL A 163 49.304 2.897 −1.214 1.00 20.50 6 ATOM 1280 C VAL A 163 50.289 1.806 −1.612 1.00 19.37 6 ATOM 1281 O VAL A 163 50.554 0.867 −0.837 1.00 20.07 8 ATOM 1282 CB VAL A 163 47.914 2.672 −1.873 1.00 21.79 6 ATOM 1283 CG1 VAL A 163 47.540 1.204 −1.894 1.00 22.15 6 ATOM 1284 CG2 VAL A 163 46.897 3.536 −1.100 1.00 22.77 6 ATOM 1285 N ALA A 164 50.784 1.931 −2.837 1.00 21.03 7 ATOM 1286 CA ALA A 164 51.773 0.937 −3.276 1.00 22.98 6 ATOM 1287 C ALA A 164 53.006 0.925 −2.380 1.00 23.44 6 ATOM 1288 O ALA A 164 53.478 −0.126 −1.927 1.00 23.96 8 ATOM 1289 CB ALA A 164 52.136 1.263 −4.719 1.00 23.95 6 ATOM 1290 N ASP A 165 53.552 2.121 −2.154 1.00 21.54 7 ATOM 1291 CA ASP A 165 54.788 2.231 −1.387 1.00 23.74 6 ATOM 1292 C ASP A 165 54.639 1.784 0.052 1.00 24.26 6 ATOM 1293 O ASP A 165 55.440 1.000 0.544 1.00 24.84 8 ATOM 1294 CB ASP A 165 55.321 3.664 −1.384 1.00 22.61 6 ATOM 1295 CG ASP A 165 55.980 4.130 −2.662 1.00 24.69 6 ATOM 1296 OD1 ASP A 165 56.269 3.286 −3.531 1.00 24.19 8 ATOM 1297 OD2 ASP A 165 56.220 5.356 −2.781 1.00 24.88 8 ATOM 1298 N MET A 166 53.590 2.288 0.725 1.00 21.43 7 ATOM 1299 CA MET A 166 53.378 2.007 2.157 1.00 20.10 6 ATOM 1300 C MET A 166 52.785 0.652 2.486 1.00 21.04 6 ATOM 1301 O MET A 166 52.605 0.347 3.671 1.00 21.28 8 ATOM 1302 CB MET A 166 52.540 3.142 2.751 1.00 20.75 6 ATOM 1303 CG MET A 166 53.288 4.458 2.868 1.00 22.14 6 ATOM 1304 SD MET A 166 55.034 4.259 3.242 1.00 26.84 16 ATOM 1305 CE MET A 166 54.959 3.835 4.983 1.00 27.47 6 ATOM 1306 N GLY A 167 52.458 −0.170 1.510 1.00 20.03 7 ATOM 1307 CA GLY A 167 51.975 −1.522 1.790 1.00 22.00 6 ATOM 1308 C GLY A 167 50.526 −1.606 2.218 1.00 20.49 6 ATOM 1309 O GLY A 167 50.190 −2.660 2.782 1.00 24.46 8 ATOM 1310 N PHE A 168 49.685 −0.585 2.002 1.00 21.54 7 ATOM 1311 CA PHE A 168 48.287 −0.824 2.403 1.00 20.47 6 ATOM 1312 C PHE A 168 47.645 −1.917 1.546 1.00 19.05 6 ATOM 1313 O PHE A 168 47.704 −1.739 0.320 1.00 20.71 8 ATOM 1314 CB PHE A 168 47.563 0.509 2.296 1.00 21.24 6 ATOM 1315 CG PHE A 168 47.788 1.632 3.277 1.00 20.78 6 ATOM 1316 CD1 PHE A 168 48.548 2.751 2.932 1.00 22.23 6 ATOM 1317 CD2 PHE A 168 47.186 1.509 4.509 1.00 21.78 6 ATOM 1318 CE1 PHE A 168 48.736 3.747 3.913 1.00 20.66 6 ATOM 1319 CE2 PHE A 168 47.353 2.544 5.432 1.00 19.66 6 ATOM 1320 CZ PHE A 168 48.085 3.665 5.136 1.00 20.15 6 ATOM 1321 N ASP A 169 46.769 −2.693 2.126 1.00 22.42 7 ATOM 1322 CA ASP A 169 46.084 −3.767 1.356 1.00 22.89 6 ATOM 1323 C ASP A 169 44.743 −3.167 0.938 1.00 23.53 6 ATOM 1324 O ASP A 169 43.705 −3.617 1.427 1.00 23.13 8 ATOM 1325 CB ASP A 169 45.975 −5.057 2.147 1.00 28.05 6 ATOM 1326 CG ASP A 169 45.399 −6.229 1.376 1.00 32.61 6 ATOM 1327 OD1 ASP A 169 45.492 −6.192 0.129 1.00 35.09 8 ATOM 1328 OD2 ASP A 169 44.838 −7.159 1.975 1.00 37.69 8 ATOM 1329 N ILE A 170 44.751 −2.104 0.146 1.00 21.02 7 ATOM 1330 CA ILE A 170 43.499 −1.409 −0.181 1.00 21.69 6 ATOM 1331 C ILE A 170 43.372 −1.265 −1.677 1.00 21.49 6 ATOM 1332 O ILE A 170 44.334 −0.773 −2.304 1.00 22.63 8 ATOM 1333 CB ILE A 170 43.443 −0.013 0.493 1.00 21.71 6 ATOM 1334 CG1 ILE A 170 43.459 −0.124 2.030 1.00 21.39 6 ATOM 1335 CG2 ILE A 170 42.221 0.770 0.037 1.00 22.28 6 ATOM 1336 CD1 ILE A 170 43.745 1.240 2.694 1.00 23.40 6 ATOM 1337 N GLU A 171 42.206 −1.583 −2.244 1.00 22.35 7 ATOM 1338 CA GLU A 171 41.960 −1.346 −3.656 1.00 22.51 6 ATOM 1339 C GLU A 171 41.609 0.133 −3.871 1.00 22.05 6 ATOM 1340 O GLU A 171 40.625 0.577 −3.278 1.00 20.97 8 ATOM 1341 CB GLU A 171 40.841 −2.288 −4.152 1.00 21.82 6 ATOM 1342 CG GLU A 171 40.514 −1.978 −5.601 1.00 28.71 6 ATOM 1343 CD GLU A 171 39.364 −2.857 −6.098 1.00 34.21 6 ATOM 1344 OE1 GLU A 171 38.911 −3.740 −5.361 1.00 36.00 8 ATOM 1345 OE2 GLU A 171 38.953 −2.650 −7.272 1.00 38.31 8 ATOM 1346 N ILE A 172 42.352 0.886 −4.680 1.00 20.37 7 ATOM 1347 CA ILE A 172 42.017 2.294 −4.940 1.00 19.10 6 ATOM 1348 C ILE A 172 41.196 2.347 −6.217 1.00 23.26 6 ATOM 1349 O ILE A 172 41.716 1.875 −7.239 1.00 26.08 8 ATOM 1350 CB ILE A 172 43.306 3.159 −5.019 1.00 22.26 6 ATOM 1351 CG1 ILE A 172 44.060 2.969 −3.686 1.00 21.42 6 ATOM 1352 CG2 ILE A 172 42.975 4.587 −5.345 1.00 23.49 6 ATOM 1353 CD1 ILE A 172 43.283 3.498 −2.483 1.00 22.09 6 ATOM 1354 N VAL A 173 39.937 2.751 −6.114 1.00 20.87 7 ATOM 1355 CA VAL A 173 39.045 2.789 −7.278 1.00 23.09 6 ATOM 1356 C VAL A 173 39.073 4.218 −7.811 1.00 23.54 6 ATOM 1357 O VAL A 173 38.637 5.125 −7.058 1.00 23.05 8 ATOM 1358 CB VAL A 173 37.637 2.318 −6.861 1.00 22.84 6 ATOM 1359 CG1 VAL A 173 36.675 2.449 −8.040 1.00 24.23 6 ATOM 1360 CG2 VAL A 173 37.756 0.893 −6.307 1.00 23.19 6 ATOM 1361 N GLY A 174 39.480 4.451 −9.055 1.00 22.79 7 ATOM 1362 CA GLY A 174 39.509 5.765 −9.652 1.00 22.28 6 ATOM 1363 C GLY A 174 38.217 5.872 −10.462 1.00 25.76 6 ATOM 1364 O GLY A 174 37.972 4.984 −11.306 1.00 25.34 8 ATOM 1365 N VAL A 175 37.340 6.803 −10.087 1.00 22.69 7 ATOM 1366 CA VAL A 175 35.996 6.810 −10.712 1.00 21.96 6 ATOM 1367 C VAL A 175 36.025 7.779 −11.858 1.00 22.74 6 ATOM 1368 O VAL A 175 36.298 8.938 −11.632 1.00 19.20 8 ATOM 1369 CB VAL A 175 34.977 7.161 −9.632 1.00 21.95 6 ATOM 1370 CG1 VAL A 175 33.557 7.328 −10.233 1.00 23.84 6 ATOM 1371 CG2 VAL A 175 34.914 6.111 −8.501 1.00 20.67 6 ATOM 1372 N PRO A 176 35.590 7.430 −13.068 1.00 23.97 7 ATOM 1373 CA PRO A 176 35.714 8.344 −14.172 1.00 26.00 6 ATOM 1374 C PRO A 176 34.750 9.485 −14.090 1.00 23.25 6 ATOM 1375 O PRO A 176 33.689 9.357 −13.462 1.00 23.13 8 ATOM 1376 CB PRO A 176 35.429 7.464 −15.401 1.00 26.90 6 ATOM 1377 CG PRO A 176 35.554 6.062 −14.946 1.00 30.42 6 ATOM 1378 CD PRO A 176 35.214 6.053 −13.467 1.00 26.21 6 ATOM 1379 N ILE A 177 35.026 10.601 −14.706 1.00 25.15 7 ATOM 1380 CA ILE A 177 34.220 11.792 −14.882 1.00 25.60 6 ATOM 1381 C ILE A 177 32.858 11.452 −15.470 1.00 26.15 6 ATOM 1382 O ILE A 177 32.823 10.610 −16.392 1.00 25.13 8 ATOM 1383 CB ILE A 177 35.002 12.755 −15.816 1.00 27.16 6 ATOM 1384 CG1 ILE A 177 36.095 13.432 −14.910 1.00 32.12 6 ATOM 1385 CG2 ILE A 177 34.203 13.794 −16.565 1.00 27.48 6 ATOM 1386 CD1 ILE A 177 37.253 13.907 −15.774 1.00 33.86 6 ATOM 1387 N MET A 178 31.789 11.892 −14.839 1.00 23.56 7 ATOM 1388 CA MET A 178 30.439 11.695 −15.338 1.00 22.41 6 ATOM 1389 C MET A 178 30.253 12.624 −16.564 1.00 19.13 6 ATOM 1390 O MET A 178 30.623 13.780 −16.493 1.00 19.54 8 ATOM 1391 CB MET A 178 29.352 12.079 −14.359 1.00 28.06 6 ATOM 1392 CG MET A 178 29.443 11.331 −13.018 1.00 34.50 6 ATOM 1393 SD MET A 178 28.135 11.774 −11.868 1.00 41.82 16 ATOM 1394 CE MET A 178 28.027 13.573 −11.994 1.00 44.07 6 ATOM 1395 N ARG A 179 29.559 12.130 −17.573 1.00 19.57 7 ATOM 1396 CA ARG A 179 29.384 12.934 −18.776 1.00 18.81 6 ATOM 1397 C ARG A 179 27.950 12.914 −19.257 1.00 19.43 6 ATOM 1398 O ARG A 179 27.182 12.014 −18.938 1.00 19.78 8 ATOM 1399 CB ARG A 179 30.252 12.380 −19.936 1.00 20.44 6 ATOM 1400 CG ARG A 179 31.757 12.403 −19.680 1.00 21.94 6 ATOM 1401 CD ARG A 179 32.547 11.665 −20.791 1.00 22.96 6 ATOM 1402 NE ARG A 179 33.928 11.849 −20.377 1.00 24.17 7 ATOM 1403 CZ ARG A 179 34.636 12.995 −20.379 1.00 23.08 6 ATOM 1404 NH1 ARG A 179 34.146 14.147 −20.883 1.00 22.58 7 ATOM 1405 NH2 ARG A 179 35.872 12.925 −19.895 1.00 25.87 7 ATOM 1406 N ALA A 180 27.526 13.954 −19.931 1.00 19.29 7 ATOM 1407 CA ALA A 180 26.247 14.023 −20.609 1.00 20.57 6 ATOM 1408 C ALA A 180 26.269 13.017 −21.785 1.00 20.46 6 ATOM 1409 O ALA A 180 27.305 12.438 −22.089 1.00 20.53 8 ATOM 1410 CB ALA A 180 26.009 15.430 −21.100 1.00 20.95 6 ATOM 1411 N LYS A 181 25.065 12.823 −22.355 1.00 23.00 7 ATOM 1412 CA LYS A 181 24.978 11.807 −23.436 1.00 25.24 6 ATOM 1413 C LYS A 181 25.745 12.150 −24.672 1.00 23.73 6 ATOM 1414 O LYS A 181 26.108 11.238 −25.439 1.00 25.08 8 ATOM 1415 CB LYS A 181 23.496 11.637 −23.802 1.00 25.36 6 ATOM 1416 CG LYS A 181 22.670 10.939 −22.755 1.00 29.60 6 ATOM 1417 CD LYS A 181 23.217 9.642 −22.291 1.00 31.75 6 ATOM 1418 N ASP A 182 26.027 13.427 −24.854 1.00 22.41 7 ATOM 1419 CA ASP A 182 26.844 13.896 −25.958 1.00 23.30 6 ATOM 1420 C ASP A 182 28.319 13.944 −25.618 1.00 24.01 6 ATOM 1421 O ASP A 182 29.102 14.328 −26.481 1.00 23.06 8 ATOM 1422 CB ASP A 182 26.269 15.241 −26.435 1.00 23.96 6 ATOM 1423 CG ASP A 182 26.307 16.365 −25.427 1.00 25.62 6 ATOM 1424 OD1 ASP A 182 26.954 16.241 −24.359 1.00 24.83 8 ATOM 1425 OD2 ASP A 182 25.690 17.397 −25.755 1.00 27.42 8 ATOM 1426 N GLY A 183 28.808 13.557 −24.413 1.00 19.95 7 ATOM 1427 CA GLY A 183 30.201 13.464 −24.071 1.00 23.13 6 ATOM 1428 C GLY A 183 30.666 14.607 −23.127 1.00 19.95 6 ATOM 1429 O GLY A 183 31.799 14.532 −22.661 1.00 21.39 8 ATOM 1430 N LEU A 184 29.882 15.681 −23.119 1.00 19.14 7 ATOM 1431 CA LEU A 184 30.339 16.847 −22.301 1.00 18.16 6 ATOM 1432 C LEU A 184 30.494 16.470 −20.832 1.00 18.40 6 ATOM 1433 O LEU A 184 29.587 15.913 −20.225 1.00 19.97 8 ATOM 1434 CB LEU A 184 29.377 18.028 −22.486 1.00 18.63 6 ATOM 1435 CG LEU A 184 29.738 19.280 −21.652 1.00 17.34 6 ATOM 1436 CD1 LEU A 184 31.065 19.909 −22.111 1.00 19.12 6 ATOM 1437 CD2 LEU A 184 28.615 20.311 −21.740 1.00 19.88 6 ATOM 1438 N ALA A 185 31.607 16.870 −20.184 1.00 16.12 7 ATOM 1439 CA ALA A 185 31.782 16.555 −18.761 1.00 18.63 6 ATOM 1440 C ALA A 185 30.744 17.337 −17.942 1.00 17.79 6 ATOM 1441 O ALA A 185 30.537 18.511 −18.196 1.00 18.57 8 ATOM 1442 CB ALA A 185 33.237 16.872 −18.396 1.00 20.34 6 ATOM 1443 N LEU A 186 30.024 16.634 −17.065 1.00 16.87 7 ATOM 1444 CA LEU A 186 29.020 17.352 −16.271 1.00 16.99 6 ATOM 1445 C LEU A 186 29.790 18.284 −15.327 1.00 17.67 6 ATOM 1446 O LEU A 186 30.768 17.866 −14.658 1.00 20.34 8 ATOM 1447 CB LEU A 186 28.117 16.384 −15.513 1.00 16.87 6 ATOM 1448 CG LEU A 186 27.300 15.408 −16.358 1.00 18.67 6 ATOM 1449 CD1 LEU A 186 26.353 14.626 −15.456 1.00 20.67 6 ATOM 1450 CD2 LEU A 186 26.520 16.166 −17.415 1.00 17.31 6 ATOM 1451 N SER A 187 29.252 19.481 −15.220 1.00 18.83 7 ATOM 1452 CA SER A 187 29.915 20.486 −14.382 1.00 17.18 6 ATOM 1453 C SER A 187 29.000 21.631 −14.105 1.00 17.64 6 ATOM 1454 O SER A 187 28.216 22.057 −14.964 1.00 18.63 8 ATOM 1455 CB SER A 187 31.153 21.021 −15.151 1.00 20.23 6 ATOM 1456 OG SER A 187 31.730 22.134 −14.430 1.00 20.91 8 ATOM 1457 N SER A 188 29.176 22.275 −12.905 1.00 17.55 7 ATOM 1458 CA SER A 188 28.463 23.548 −12.722 1.00 17.70 6 ATOM 1459 C SER A 188 28.806 24.605 −13.755 1.00 17.74 6 ATOM 1460 O SER A 188 28.014 25.522 −14.095 1.00 18.92 8 ATOM 1461 CB SER A 188 28.799 24.124 −11.327 1.00 19.73 6 ATOM 1462 OG SER A 188 30.220 24.296 −11.200 1.00 20.84 8 ATOM 1463 N ARG A 189 29.969 24.554 −14.393 1.00 18.16 7 ATOM 1464 CA ARG A 189 30.424 25.497 −15.393 1.00 19.85 6 ATOM 1465 C ARG A 189 29.538 25.498 −16.634 1.00 20.33 6 ATOM 1466 O ARG A 189 29.484 26.473 −17.348 1.00 21.91 8 ATOM 1467 CB ARG A 189 31.879 25.201 −15.823 1.00 20.55 6 ATOM 1468 CG ARG A 189 32.801 25.314 −14.605 1.00 22.89 6 ATOM 1469 CD ARG A 189 34.254 25.061 −15.042 1.00 23.21 6 ATOM 1470 NE ARG A 189 35.037 25.170 −13.785 1.00 25.97 7 ATOM 1471 CZ ARG A 189 36.121 25.924 −13.683 1.00 28.29 6 ATOM 1472 NH1 ARG A 189 36.608 26.564 −14.711 1.00 26.60 7 ATOM 1473 NH2 ARG A 189 36.744 25.966 −12.487 1.00 28.41 7 ATOM 1474 N ASN A 190 28.914 24.324 −16.956 1.00 19.42 7 ATOM 1475 CA ASN A 190 28.105 24.261 −18.156 1.00 19.64 6 ATOM 1476 C ASN A 190 26.963 25.235 −18.114 1.00 22.61 6 ATOM 1477 O ASN A 190 26.271 25.606 −19.109 1.00 23.27 8 ATOM 1478 CB ASN A 190 27.544 22.841 −18.332 1.00 19.54 6 ATOM 1479 CG ASN A 190 28.675 21.842 −18.530 1.00 21.41 6 ATOM 1480 OD1 ASN A 190 28.471 20.621 −18.265 1.00 21.40 8 ATOM 1481 ND2 ASN A 190 29.819 22.309 −18.997 1.00 19.16 7 ATOM 1497 N GLY A 191 26.554 25.616 −16.760 1.00 27.44 7 ATOM 1498 CA GLY A 191 25.459 26.574 −16.600 1.00 28.04 6 ATOM 1499 C GLY A 191 25.750 27.966 −17.117 1.00 29.70 6 ATOM 1500 O GLY A 191 24.790 28.715 −17.294 1.00 31.47 8 ATOM 1482 N TYR A 192 26.966 28.311 −17.457 1.00 26.92 7 ATOM 1483 CA TYR A 192 27.272 29.642 −17.970 1.00 29.88 6 ATOM 1484 C TYR A 192 27.308 29.633 −19.479 1.00 29.91 6 ATOM 1485 O TYR A 192 27.538 30.724 −20.046 1.00 34.28 8 ATOM 1486 CB TYR A 192 28.611 30.173 −17.427 1.00 30.32 6 ATOM 1487 CG TYR A 192 28.459 30.366 −15.928 1.00 32.17 6 ATOM 1488 CD1 TYR A 192 28.608 29.256 −15.102 1.00 32.38 6 ATOM 1489 CD2 TYR A 192 28.097 31.585 −15.362 1.00 34.00 6 ATOM 1490 CE1 TYR A 192 28.438 29.352 −13.751 1.00 35.21 6 ATOM 1491 CE2 TYR A 192 27.927 31.687 −13.985 1.00 34.55 6 ATOM 1492 CZ TYR A 192 28.106 30.589 −13.195 1.00 36.66 6 ATOM 1493 OH TYR A 192 27.942 30.636 −11.819 1.00 38.33 8 ATOM 1494 N LEU A 193 27.090 28.487 −20.135 1.00 28.20 7 ATOM 1495 CA LEU A 193 27.054 28.479 −21.575 1.00 26.63 6 ATOM 1496 C LEU A 193 25.718 28.903 −22.154 1.00 27.15 6 ATOM 1497 O LEU A 193 24.697 28.434 −21.647 1.00 28.28 8 ATOM 1498 CB LEU A 193 27.315 27.057 −22.112 1.00 26.20 6 ATOM 1499 CG LEU A 193 28.613 26.402 −21.654 1.00 25.58 6 ATOM 1500 CD1 LEU A 193 28.593 24.905 −21.877 1.00 24.08 6 ATOM 1501 CD2 LEU A 193 29.827 27.005 −22.390 1.00 27.77 6 ATOM 1502 N THR A 194 25.679 29.616 −23.303 1.00 28.42 7 ATOM 1503 CA THR A 194 24.376 29.825 −23.934 1.00 27.62 6 ATOM 1504 C THR A 194 23.892 28.531 −24.561 1.00 25.74 6 ATOM 1505 O THR A 194 24.735 27.621 −24.723 1.00 26.48 8 ATOM 1506 CB THR A 194 24.463 30.922 −25.011 1.00 29.34 6 ATOM 1507 OG1 THR A 194 25.465 30.535 −25.956 1.00 30.55 8 ATOM 1508 CG2 THR A 194 24.862 32.238 −24.353 1.00 32.65 6 ATOM 1509 N ALA A 195 22.663 28.446 −25.043 1.00 25.15 7 ATOM 1510 CA ALA A 195 22.211 27.253 −25.755 1.00 25.73 6 ATOM 1511 C ALA A 195 23.105 26.994 −26.972 1.00 28.33 6 ATOM 1512 O ALA A 195 23.460 25.834 −27.241 1.00 28.09 8 ATOM 1513 CB ALA A 195 20.768 27.315 −26.209 1.00 25.63 6 ATOM 1514 N GLU A 196 23.486 28.068 −27.703 1.00 27.21 7 ATOM 1515 CA GLU A 196 24.366 27.886 −28.843 1.00 28.84 6 ATOM 1516 C GLU A 196 25.718 27.351 −28.424 1.00 25.77 6 ATOM 1517 O GLU A 196 26.282 26.445 −29.054 1.00 30.10 8 ATOM 1518 CB GLU A 196 24.534 29.239 −29.570 1.00 31.35 6 ATOM 1519 N GLN A 197 26.278 27.889 −27.328 1.00 26.45 7 ATOM 1520 CA GLN A 197 27.567 27.412 −26.855 1.00 25.85 6 ATOM 1521 C GLN A 197 27.489 25.961 −26.330 1.00 25.97 6 ATOM 1522 O GLN A 197 28.406 25.210 −26.618 1.00 25.79 8 ATOM 1523 CB GLN A 197 28.157 28.273 −25.717 1.00 27.14 6 ATOM 1524 CG GLN A 197 28.452 29.662 −26.408 1.00 29.94 6 ATOM 1525 CD GLN A 197 28.544 30.739 −25.358 1.00 31.03 6 ATOM 1526 OE1 GLN A 197 28.249 30.597 −24.174 1.00 31.48 8 ATOM 1527 NE2 GLN A 197 28.949 31.963 −25.739 1.00 30.58 7 ATOM 1528 N ARG A 198 26.335 25.639 −25.736 1.00 23.62 7 ATOM 1529 CA ARG A 198 26.151 24.282 −25.209 1.00 23.58 6 ATOM 1530 C ARG A 198 26.204 23.282 −26.345 1.00 24.98 6 ATOM 1531 O ARG A 198 26.761 22.214 −26.214 1.00 25.17 8 ATOM 1532 CB ARG A 198 24.831 24.133 −24.454 1.00 22.16 6 ATOM 1533 CG ARG A 198 24.576 22.689 −23.946 1.00 21.81 6 ATOM 1534 CD ARG A 198 25.656 22.194 −23.010 1.00 22.56 6 ATOM 1535 NE ARG A 198 25.386 20.830 −22.532 1.00 21.88 7 ATOM 1536 CZ ARG A 198 25.614 19.724 −23.247 1.00 24.32 6 ATOM 1537 NH1 ARG A 198 25.384 18.481 −22.824 1.00 23.45 7 ATOM 1538 NH2 ARG A 198 26.118 19.830 −24.477 1.00 25.14 7 ATOM 1539 N LYS A 199 25.707 23.649 −27.549 1.00 23.80 7 ATOM 1540 CA LYS A 199 25.820 22.710 −28.684 1.00 22.66 6 ATOM 1541 C LYS A 199 27.221 22.558 −29.202 1.00 22.59 6 ATOM 1542 O LYS A 199 27.608 21.508 −29.753 1.00 24.00 8 ATOM 1543 CB LYS A 199 24.855 23.272 −29.743 1.00 25.23 6 ATOM 1544 CG LYS A 199 24.661 22.284 −30.903 1.00 27.40 6 ATOM 1545 CD LYS A 199 23.602 22.991 −31.802 1.00 32.35 6 ATOM 1546 CE LYS A 199 23.336 22.059 −32.983 1.00 36.02 6 ATOM 1547 NZ LYS A 199 22.311 22.674 −33.894 1.00 38.59 7 ATOM 1548 N ILE A 200 28.111 23.556 −29.074 1.00 22.04 7 ATOM 1549 CA ILE A 200 29.513 23.458 −29.440 1.00 25.05 6 ATOM 1550 C ILE A 200 30.415 22.725 −28.438 1.00 23.70 6 ATOM 1551 O ILE A 200 31.347 21.980 −28.775 1.00 22.15 8 ATOM 1552 CB ILE A 200 30.128 24.863 −29.575 1.00 25.43 6 ATOM 1553 CG1 ILE A 200 29.457 25.528 −30.809 1.00 26.99 6 ATOM 1554 CG2 ILE A 200 31.644 24.911 −29.704 1.00 26.61 6 ATOM 1555 CD1 ILE A 200 29.746 27.029 −30.827 1.00 28.65 6 ATOM 1556 N ALA A 201 29.987 22.836 −27.170 1.00 22.88 7 ATOM 1557 CA ALA A 201 30.773 22.278 −26.053 1.00 24.80 6 ATOM 1558 C ALA A 201 31.217 20.829 −26.110 1.00 23.52 6 ATOM 1559 O ALA A 201 32.363 20.607 −25.709 1.00 21.96 8 ATOM 1560 CB ALA A 201 29.913 22.499 −24.781 1.00 24.70 6 ATOM 1561 N PRO A 202 30.498 19.846 −26.659 1.00 24.18 7 ATOM 1562 CA PRO A 202 30.946 18.473 −26.796 1.00 24.19 6 ATOM 1563 C PRO A 202 32.191 18.288 −27.649 1.00 26.04 6 ATOM 1564 O PRO A 202 32.900 17.282 −27.556 1.00 25.77 8 ATOM 1565 CB PRO A 202 29.759 17.693 −27.382 1.00 24.31 6 ATOM 1566 CG PRO A 202 28.579 18.572 −27.068 1.00 23.02 6 ATOM 1567 CD PRO A 202 29.073 19.991 −27.051 1.00 22.33 6 ATOM 1568 N GLY A 203 32.559 19.351 −28.406 1.00 25.61 7 ATOM 1569 CA GLY A 203 33.779 19.327 −29.179 1.00 26.22 6 ATOM 1570 C GLY A 203 35.012 19.196 −28.324 1.00 24.81 6 ATOM 1571 O GLY A 203 36.061 18.750 −28.817 1.00 24.88 8 ATOM 1572 N LEU A 204 34.999 19.724 −27.082 1.00 23.90 7 ATOM 1573 CA LEU A 204 36.199 19.561 −26.254 1.00 23.72 6 ATOM 1574 C LEU A 204 36.550 18.119 −26.035 1.00 23.32 6 ATOM 1575 O LEU A 204 37.689 17.689 −26.239 1.00 24.33 8 ATOM 1576 CB LEU A 204 35.957 20.361 −24.936 1.00 24.53 6 ATOM 1577 CG LEU A 204 37.111 20.290 −23.972 1.00 25.84 6 ATOM 1578 CD1 LEU A 204 38.425 20.791 −24.586 1.00 26.75 6 ATOM 1579 CD2 LEU A 204 36.806 21.156 −22.742 1.00 26.68 6 ATOM 1580 N TYR A 205 35.580 17.243 −25.663 1.00 21.57 7 ATOM 1581 CA TYR A 205 35.804 15.836 −25.435 1.00 22.36 6 ATOM 1582 C TYR A 205 36.200 15.116 −26.748 1.00 21.69 6 ATOM 1583 O TYR A 205 37.041 14.212 −26.762 1.00 23.95 8 ATOM 1584 CB TYR A 205 34.533 15.211 −24.809 1.00 21.96 6 ATOM 1585 CG TYR A 205 34.766 13.758 −24.505 1.00 25.55 6 ATOM 1586 CD1 TYR A 205 35.727 13.322 −23.619 1.00 27.86 6 ATOM 1587 CD2 TYR A 205 34.059 12.802 −25.253 1.00 29.16 6 ATOM 1588 CE1 TYR A 205 35.901 11.979 −23.364 1.00 30.07 6 ATOM 1589 CE2 TYR A 205 34.261 11.448 −25.003 1.00 30.89 6 ATOM 1590 CZ TYR A 205 35.158 11.053 −24.064 1.00 32.67 6 ATOM 1591 OH TYR A 205 35.373 9.702 −23.839 1.00 36.20 8 ATOM 1592 N LYS A 206 35.652 15.679 −27.833 1.00 23.35 7 ATOM 1593 CA LYS A 206 36.040 15.114 −29.149 1.00 24.75 6 ATOM 1594 C LYS A 206 37.530 15.306 −29.401 1.00 24.74 6 ATOM 1595 O LYS A 206 38.252 14.359 −29.757 1.00 26.16 8 ATOM 1596 CB LYS A 206 35.223 15.740 −30.293 1.00 25.21 6 ATOM 1597 CG LYS A 206 33.784 15.236 −30.295 1.00 30.61 6 ATOM 1598 CD LYS A 206 33.118 15.648 −31.621 1.00 34.58 6 ATOM 1599 CE LYS A 206 31.600 15.547 −31.489 1.00 37.70 6 ATOM 1600 NZ LYS A 206 30.951 15.934 −32.794 1.00 40.74 7 ATOM 1601 N VAL A 207 37.995 16.518 −29.128 1.00 25.56 7 ATOM 1602 CA VAL A 207 39.432 16.818 −29.324 1.00 26.41 6 ATOM 1603 C VAL A 207 40.240 16.016 −28.333 1.00 26.75 6 ATOM 1604 O VAL A 207 41.246 15.351 −28.662 1.00 26.06 8 ATOM 1605 CB VAL A 207 39.714 18.318 −29.266 1.00 26.88 6 ATOM 1606 CG1 VAL A 207 41.212 18.590 −29.172 1.00 27.69 6 ATOM 1607 CG2 VAL A 207 39.062 18.967 −30.489 1.00 27.15 6 ATOM 1608 N LEU A 208 39.793 15.917 −27.065 1.00 26.81 7 ATOM 1609 CA LEU A 208 40.472 15.110 −26.079 1.00 26.80 6 ATOM 1610 C LEU A 208 40.555 13.645 −26.462 1.00 27.53 6 ATOM 1611 O LEU A 208 41.616 13.017 −26.276 1.00 27.79 8 ATOM 1612 CB LEU A 208 39.736 15.325 −24.732 1.00 28.31 6 ATOM 1613 CG LEU A 208 40.248 14.531 −23.535 1.00 31.14 6 ATOM 1614 CD1 LEU A 208 41.649 14.906 −23.142 1.00 31.37 6 ATOM 1615 CD2 LEU A 208 39.288 14.741 −22.347 1.00 33.29 6 ATOM 1616 N SER A 209 39.539 13.042 −27.028 1.00 26.96 7 ATOM 1617 CA SER A 209 39.536 11.655 −27.442 1.00 28.65 6 ATOM 1618 C SER A 209 40.427 11.463 −28.696 1.00 30.30 6 ATOM 1619 O SER A 209 41.021 10.401 −28.829 1.00 29.86 8 ATOM 1620 CB SER A 209 38.141 11.126 −27.751 1.00 32.08 6 ATOM 1621 OG SER A 209 37.320 11.455 −26.630 1.00 36.96 8 ATOM 1622 N SER A 210 40.502 12.521 −29.507 1.00 31.09 7 ATOM 1623 CA SER A 210 41.372 12.426 −30.703 1.00 33.89 6 ATOM 1624 C SER A 210 42.826 12.447 −30.297 1.00 33.77 6 ATOM 1625 O SER A 210 43.687 11.734 −30.842 1.00 34.87 8 ATOM 1626 CB SER A 210 41.024 13.563 −31.655 1.00 36.51 6 ATOM 1627 OG SER A 210 42.171 13.743 −32.490 1.00 42.40 8 ATOM 1628 N ILE A 211 43.172 13.190 −29.230 1.00 31.25 7 ATOM 1629 CA ILE A 211 44.530 13.129 −28.705 1.00 30.79 6 ATOM 1630 C ILE A 211 44.815 11.731 −28.188 1.00 31.65 6 ATOM 1631 O ILE A 211 45.878 11.124 −28.405 1.00 31.20 8 ATOM 1632 CB ILE A 211 44.710 14.154 −27.580 1.00 30.45 6 ATOM 1633 CG1 ILE A 211 44.646 15.580 −28.137 1.00 29.16 6 ATOM 1634 CG2 ILE A 211 46.009 13.912 −26.797 1.00 28.20 6 ATOM 1635 CD1 ILE A 211 44.501 16.613 −27.014 1.00 28.78 6 ATOM 1636 N ALA A 212 43.882 11.162 −27.426 1.00 31.19 7 ATOM 1637 CA ALA A 212 44.069 9.828 −26.852 1.00 31.19 6 ATOM 1638 C ALA A 212 44.251 8.789 −27.955 1.00 33.70 6 ATOM 1639 O ALA A 212 45.100 7.892 −27.832 1.00 34.72 8 ATOM 1640 CB ALA A 212 42.879 9.427 −25.995 1.00 31.27 6 ATOM 1641 N ASP A 213 43.478 8.916 −29.045 1.00 32.83 7 ATOM 1642 CA ASP A 213 43.576 7.982 −30.167 1.00 34.55 6 ATOM 1643 C ASP A 213 45.008 7.998 −30.723 1.00 34.80 6 ATOM 1644 O ASP A 213 45.616 6.938 −30.847 1.00 36.87 8 ATOM 1645 CB ASP A 213 42.567 8.322 −31.256 1.00 33.87 6 ATOM 1646 CG ASP A 213 41.145 7.900 −30.886 1.00 36.07 6 ATOM 1647 OD1 ASP A 213 40.932 7.091 −29.951 1.00 36.03 8 ATOM 1648 OD2 ASP A 213 40.224 8.400 −31.585 1.00 36.99 8 ATOM 1649 N LYS A 214 45.527 9.193 −30.994 1.00 34.39 7 ATOM 1650 CA LYS A 214 46.892 9.357 −31.506 1.00 35.31 6 ATOM 1651 C LYS A 214 47.904 8.782 −30.536 1.00 37.91 6 ATOM 1652 O LYS A 214 48.900 8.106 −30.920 1.00 39.73 8 ATOM 1653 CB LYS A 214 47.196 10.833 −31.789 1.00 33.06 6 ATOM 1654 CG LYS A 214 46.295 11.525 −32.774 1.00 33.68 6 ATOM 1655 CD LYS A 214 46.733 12.968 −33.079 1.00 32.27 6 ATOM 1656 CE LYS A 214 45.891 13.544 −34.215 1.00 33.88 6 ATOM 1657 NZ LYS A 214 46.243 14.978 −34.497 1.00 35.57 7 ATOM 1658 N LEU A 215 47.726 9.056 −29.227 1.00 38.37 7 ATOM 1659 CA LEU A 215 48.742 8.507 −28.299 1.00 41.26 6 ATOM 1660 C LEU A 215 48.676 6.988 −28.267 1.00 42.76 6 ATOM 1661 O LEU A 215 49.717 6.311 −28.250 1.00 43.43 8 ATOM 1662 CB LEU A 215 48.615 9.016 −26.871 1.00 38.15 6 ATOM 1663 CG LEU A 215 48.941 10.483 −26.658 1.00 39.14 6 ATOM 1664 CD1 LEU A 215 48.406 10.973 −25.306 1.00 39.20 6 ATOM 1665 CD2 LEU A 215 50.441 10.749 −26.718 1.00 39.00 6 ATOM 1666 N GLN A 216 47.493 6.407 −28.253 1.00 44.37 7 ATOM 1667 CA GLN A 216 47.328 4.952 −28.225 1.00 47.10 6 ATOM 1668 C GLN A 216 47.833 4.272 −29.499 1.00 47.76 6 ATOM 1669 O GLN A 216 48.153 3.081 −29.469 1.00 48.80 8 ATOM 1670 CB GLN A 216 45.859 4.643 −27.991 1.00 48.55 6 ATOM 1671 CG GLN A 216 45.452 3.303 −27.435 1.00 50.81 6 ATOM 1672 CD GLN A 216 44.259 3.444 −26.493 1.00 53.17 6 ATOM 1673 OE1 GLN A 216 43.252 4.063 −26.856 1.00 54.69 8 ATOM 1674 NE2 GLN A 216 44.354 2.898 −25.279 1.00 53.81 7 ATOM 1675 N ALA A 217 47.944 4.977 −30.617 1.00 47.64 7 ATOM 1676 CA ALA A 217 48.431 4.433 −31.869 1.00 48.49 6 ATOM 1677 C ALA A 217 49.948 4.569 −31.997 1.00 48.68 6 ATOM 1678 O ALA A 217 50.517 4.182 −33.024 1.00 51.00 8 ATOM 1679 CB ALA A 217 47.789 5.138 −33.060 1.00 47.71 6 ATOM 1680 N GLY A 218 50.612 5.211 −31.056 1.00 47.70 7 ATOM 1681 CA GLY A 218 52.037 5.390 −31.027 1.00 46.44 6 ATOM 1682 C GLY A 218 52.539 6.780 −31.316 1.00 47.59 6 ATOM 1683 O GLY A 218 53.771 6.979 −31.285 1.00 47.50 8 ATOM 1684 N GLU A 219 51.677 7.755 −31.607 1.00 45.89 7 ATOM 1685 CA GLU A 219 52.216 9.086 −31.891 1.00 46.96 6 ATOM 1686 C GLU A 219 52.912 9.624 −30.651 1.00 48.26 6 ATOM 1687 O GLU A 219 52.403 9.484 −29.530 1.00 48.86 8 ATOM 1688 CB GLU A 219 51.146 10.071 −32.380 1.00 47.88 6 ATOM 1689 CG GLU A 219 50.460 9.695 −33.672 1.00 48.05 6 ATOM 1690 CD GLU A 219 49.744 10.817 −34.384 1.00 50.68 6 ATOM 1691 OE1 GLU A 219 50.134 12.015 −34.408 1.00 51.01 8 ATOM 1692 OE2 GLU A 219 48.702 10.497 −35.025 1.00 52.09 8 ATOM 1693 N ARG A 220 54.135 10.154 −30.831 1.00 47.68 7 ATOM 1694 CA ARG A 220 54.868 10.698 −29.694 1.00 47.37 6 ATOM 1695 C ARG A 220 55.402 12.091 −29.989 1.00 47.62 6 ATOM 1696 O ARG A 220 56.106 12.622 −29.125 1.00 49.49 8 ATOM 1697 CB ARG A 220 56.014 9.790 −29.239 1.00 46.78 6 ATOM 1698 CG ARG A 220 55.570 8.463 −28.643 1.00 46.54 6 ATOM 1699 CD ARG A 220 54.878 8.628 −27.293 1.00 45.80 6 ATOM 1700 NE ARG A 220 54.371 7.359 −26.801 1.00 45.04 7 ATOM 1701 CZ ARG A 220 53.281 6.683 −27.074 1.00 44.93 6 ATOM 1702 NH1 ARG A 220 52.341 7.093 −27.930 1.00 45.42 7 ATOM 1703 NH2 ARG A 220 53.080 5.516 −26.476 1.00 44.28 7 ATOM 1704 N ASP A 221 54.976 12.756 −31.052 1.00 48.60 7 ATOM 1705 CA ASP A 221 55.381 14.161 −31.242 1.00 48.15 6 ATOM 1706 C ASP A 221 54.296 15.005 −30.557 1.00 46.06 6 ATOM 1707 O ASP A 221 53.379 15.515 −31.197 1.00 44.76 8 ATOM 1708 CB ASP A 221 55.576 14.527 −32.691 1.00 50.20 6 ATOM 1709 CG ASP A 221 56.053 15.928 −32.988 1.00 53.21 6 ATOM 1710 OD1 ASP A 221 56.188 16.801 −32.101 1.00 53.81 8 ATOM 1711 OD2 ASP A 221 56.309 16.204 −34.191 1.00 55.09 8 ATOM 1712 N LEU A 222 54.465 15.167 −29.249 1.00 43.92 7 ATOM 1713 CA LEU A 222 53.451 15.829 −28.427 1.00 42.81 6 ATOM 1714 C LEU A 222 53.215 17.271 −28.774 1.00 43.64 6 ATOM 1715 O LEU A 222 52.066 17.762 −28.789 1.00 41.82 8 ATOM 1716 CB LEU A 222 53.894 15.652 −26.952 1.00 43.09 6 ATOM 1717 CG LEU A 222 54.196 14.191 −26.578 1.00 41.83 6 ATOM 1718 CD1 LEU A 222 54.442 14.033 −25.081 1.00 42.53 6 ATOM 1719 CD2 LEU A 222 53.086 13.237 −26.991 1.00 41.15 6 ATOM 1720 N ASP A 223 54.285 18.012 −29.105 1.00 43.23 7 ATOM 1721 CA ASP A 223 54.124 19.416 −29.472 1.00 44.33 6 ATOM 1722 C ASP A 223 53.223 19.562 −30.688 1.00 44.26 6 ATOM 1723 O ASP A 223 52.401 20.490 −30.770 1.00 45.10 8 ATOM 1724 CB ASP A 223 55.508 20.042 −29.717 1.00 45.77 6 ATOM 1725 N GLU A 224 53.398 18.654 −31.651 1.00 44.43 7 ATOM 1726 CA GLU A 224 52.583 18.676 −32.863 1.00 45.57 6 ATOM 1727 C GLU A 224 51.126 18.332 −32.533 1.00 41.13 6 ATOM 1728 O GLU A 224 50.187 18.995 −32.967 1.00 40.57 8 ATOM 1729 CB GLU A 224 53.146 17.723 −33.915 1.00 49.14 6 ATOM 1730 CG GLU A 224 52.327 17.645 −35.186 1.00 53.71 6 ATOM 1731 CD GLU A 224 52.241 18.926 −35.991 1.00 57.27 6 ATOM 1732 OE1 GLU A 224 52.627 20.028 −35.530 1.00 58.34 8 ATOM 1733 OE2 GLU A 224 51.738 18.792 −37.141 1.00 59.44 8 ATOM 1734 N ILE A 225 50.928 17.234 −31.837 1.00 38.07 7 ATOM 1735 CA ILE A 225 49.602 16.821 −31.360 1.00 36.44 6 ATOM 1736 C ILE A 225 48.838 17.929 −30.641 1.00 35.31 6 ATOM 1737 O ILE A 225 47.630 18.075 −30.873 1.00 34.79 8 ATOM 1738 CB ILE A 225 49.745 15.630 −30.401 1.00 36.23 6 ATOM 1739 CG1 ILE A 225 50.310 14.449 −31.200 1.00 36.60 6 ATOM 1740 CG2 ILE A 225 48.432 15.233 −29.722 1.00 36.18 6 ATOM 1741 CD1 ILE A 225 50.515 13.174 −30.428 1.00 37.76 6 ATOM 1742 N ILE A 226 49.522 18.680 −29.780 1.00 33.53 7 ATOM 1743 CA ILE A 226 48.922 19.759 −29.025 1.00 33.52 6 ATOM 1744 C ILE A 226 48.614 20.969 −29.881 1.00 33.80 6 ATOM 1745 O ILE A 226 47.581 21.655 −29.737 1.00 32.30 8 ATOM 1746 CB ILE A 226 49.877 20.107 −27.843 1.00 34.98 6 ATOM 1747 CG1 ILE A 226 49.847 18.937 −26.874 1.00 34.99 6 ATOM 1748 CG2 ILE A 226 49.490 21.417 −27.159 1.00 34.94 6 ATOM 1749 CD1 ILE A 226 50.657 19.117 −25.611 1.00 36.97 6 ATOM 1750 N THR A 227 49.527 21.261 −30.830 1.00 33.69 7 ATOM 1751 CA THR A 227 49.287 22.418 −31.697 1.00 34.02 6 ATOM 1752 C THR A 227 48.040 22.160 −32.526 1.00 32.93 6 ATOM 1753 O THR A 227 47.183 23.034 −32.604 1.00 33.21 8 ATOM 1754 CB THR A 227 50.469 22.754 −32.630 1.00 36.23 6 ATOM 1755 OG1 THR A 227 51.656 22.905 −31.839 1.00 38.63 8 ATOM 1756 CG2 THR A 227 50.229 24.059 −33.378 1.00 37.54 6 ATOM 1757 N ILE A 228 47.887 20.967 −33.060 1.00 33.57 7 ATOM 1758 CA ILE A 228 46.742 20.647 −33.899 1.00 33.85 6 ATOM 1759 C ILE A 228 45.453 20.703 −33.074 1.00 33.32 6 ATOM 1760 O ILE A 228 44.417 21.205 −33.482 1.00 31.47 8 ATOM 1761 CB ILE A 228 46.908 19.275 −34.533 1.00 36.08 6 ATOM 1762 CG1 ILE A 228 48.002 19.323 −35.634 1.00 39.34 6 ATOM 1763 CG2 ILE A 228 45.610 18.758 −35.136 1.00 35.68 6 ATOM 1764 CD1 ILE A 228 48.385 17.919 −36.092 1.00 39.59 6 ATOM 1765 N ALA A 229 45.597 20.146 −31.859 1.00 33.09 7 ATOM 1766 CA ALA A 229 44.441 20.114 −30.930 1.00 31.53 6 ATOM 1767 C ALA A 229 43.948 21.497 −30.607 1.00 28.89 6 ATOM 1768 O ALA A 229 42.733 21.771 −30.644 1.00 28.46 8 ATOM 1769 CB ALA A 229 44.898 19.315 −29.707 1.00 31.42 6 ATOM 1770 N GLY A 230 44.836 22.471 −30.407 1.00 29.20 7 ATOM 1771 CA GLY A 230 44.485 23.857 −30.166 1.00 30.51 6 ATOM 1772 C GLY A 230 43.797 24.472 −31.372 1.00 31.48 6 ATOM 1773 O GLY A 230 42.759 25.155 −31.288 1.00 33.24 8 ATOM 1774 N GLN A 231 44.374 24.217 −32.569 1.00 33.19 7 ATOM 1775 CA GLN A 231 43.812 24.700 −33.823 1.00 33.48 6 ATOM 1776 C GLN A 231 42.396 24.206 −34.027 1.00 32.96 6 ATOM 1777 O GLN A 231 41.476 24.995 −34.324 1.00 34.21 8 ATOM 1778 CB GLN A 231 44.704 24.245 −35.003 1.00 34.34 6 ATOM 1779 CG GLN A 231 46.007 25.041 −35.007 1.00 36.14 6 ATOM 1780 CD GLN A 231 47.002 24.556 −36.052 1.00 38.53 6 ATOM 1781 OE1 GLN A 231 46.812 23.541 −36.732 1.00 39.14 8 ATOM 1782 NE2 GLN A 231 48.085 25.312 −36.189 1.00 39.12 7 ATOM 1783 N GLU A 232 42.214 22.900 −33.801 1.00 31.08 7 ATOM 1784 CA GLU A 232 40.897 22.280 −33.907 1.00 33.90 6 ATOM 1785 C GLU A 232 39.897 22.898 −32.923 1.00 32.79 6 ATOM 1786 O GLU A 232 38.785 23.235 −33.345 1.00 30.71 8 ATOM 1787 CB GLU A 232 40.956 20.772 −33.659 1.00 36.16 6 ATOM 1788 CG GLU A 232 41.681 19.963 −34.705 1.00 40.99 6 ATOM 1789 CD GLU A 232 41.956 18.526 −34.336 1.00 43.88 6 ATOM 1790 OE1 GLU A 232 42.231 18.222 −33.162 1.00 46.75 8 ATOM 1791 OE2 GLU A 232 41.978 17.624 −35.213 1.00 46.96 8 ATOM 1792 N LEU A 233 40.279 23.075 −31.654 1.00 31.79 7 ATOM 1793 CA LEU A 233 39.390 23.738 −30.717 1.00 31.75 6 ATOM 1794 C LEU A 233 39.053 25.159 −31.151 1.00 30.93 6 ATOM 1795 O LEU A 233 37.914 25.617 −31.117 1.00 29.58 8 ATOM 1796 CB LEU A 233 40.002 23.804 −29.306 1.00 28.67 6 ATOM 1797 CG LEU A 233 40.122 22.439 −28.598 1.00 29.48 6 ATOM 1798 CD1 LEU A 233 41.084 22.505 −27.425 1.00 29.09 6 ATOM 1799 CD2 LEU A 233 38.712 21.976 −28.189 1.00 30.10 6 ATOM 1800 N ASN A 234 40.083 25.889 −31.615 1.00 32.79 7 ATOM 1801 CA ASN A 234 39.861 27.288 −32.011 1.00 33.77 6 ATOM 1802 C ASN A 234 38.946 27.388 −33.220 1.00 31.44 6 ATOM 1803 O ASN A 234 38.071 28.254 −33.258 1.00 32.82 8 ATOM 1804 CB ASN A 234 41.220 27.972 −32.243 1.00 36.16 6 ATOM 1805 CG ASN A 234 41.890 28.295 −30.919 1.00 39.98 6 ATOM 1806 OD1 ASN A 234 41.296 28.257 −29.838 1.00 40.76 8 ATOM 1807 ND2 ASN A 234 43.185 28.592 −30.922 1.00 39.55 7 ATOM 1808 N GLU A 235 39.068 26.440 −34.127 1.00 31.44 7 ATOM 1809 CA GLU A 235 38.223 26.392 −35.306 1.00 34.68 6 ATOM 1810 C GLU A 235 36.779 26.082 −34.971 1.00 34.35 6 ATOM 1811 O GLU A 235 35.878 26.565 −35.629 1.00 35.56 8 ATOM 1812 CB GLU A 235 38.763 25.314 −36.244 1.00 36.35 6 ATOM 1813 N LYS A 236 36.532 25.307 −33.908 1.00 36.15 7 ATOM 1814 CA LYS A 236 35.169 24.977 −33.488 1.00 35.47 6 ATOM 1815 C LYS A 236 34.483 26.106 −32.738 1.00 34.87 6 ATOM 1816 O LYS A 236 33.253 26.085 −32.561 1.00 36.38 8 ATOM 1817 CB LYS A 236 35.213 23.748 −32.577 1.00 37.47 6 ATOM 1818 CG LYS A 236 35.609 22.450 −33.245 1.00 38.51 6 ATOM 1819 CD LYS A 236 35.643 21.345 −32.192 1.00 40.94 6 ATOM 1820 CE LYS A 236 36.184 20.083 −32.827 1.00 42.93 6 ATOM 1821 NZ LYS A 236 36.231 18.973 −31.850 1.00 45.15 7 ATOM 1822 N GLY A 237 35.225 27.094 −32.274 1.00 33.61 7 ATOM 1823 CA GLY A 237 34.660 28.241 −31.576 1.00 33.28 6 ATOM 1824 C GLY A 237 35.127 28.401 −30.157 1.00 32.89 6 ATOM 1825 O GLY A 237 34.644 29.291 −29.429 1.00 36.87 8 ATOM 1826 N PHE A 238 36.017 27.546 −29.668 1.00 30.90 7 ATOM 1827 CA PHE A 238 36.629 27.664 −28.380 1.00 31.61 6 ATOM 1828 C PHE A 238 37.817 28.641 −28.417 1.00 35.03 6 ATOM 1829 O PHE A 238 38.191 29.022 −29.528 1.00 37.95 8 ATOM 1830 CB PHE A 238 37.201 26.338 −27.875 1.00 29.76 6 ATOM 1831 CG PHE A 238 36.165 25.258 −27.686 1.00 30.50 6 ATOM 1832 CD1 PHE A 238 35.712 24.500 −28.727 1.00 29.47 6 ATOM 1833 CD2 PHE A 238 35.679 24.979 −26.414 1.00 31.42 6 ATOM 1834 CE1 PHE A 238 34.752 23.501 −28.555 1.00 31.11 6 ATOM 1835 CE2 PHE A 238 34.731 23.986 −26.233 1.00 29.77 6 ATOM 1836 CZ PHE A 238 34.284 23.235 −27.279 1.00 29.29 6 ATOM 1837 N ARG A 239 38.388 28.963 −27.268 1.00 34.76 7 ATOM 1838 CA ARG A 239 39.674 29.645 −27.216 1.00 35.49 6 ATOM 1839 C ARG A 239 40.472 28.742 −26.270 1.00 35.32 6 ATOM 1840 O ARG A 239 40.308 28.724 −25.057 1.00 32.89 8 ATOM 1841 CB ARG A 239 39.721 31.088 −26.754 1.00 37.36 6 ATOM 1842 CG ARG A 239 39.226 32.068 −27.822 1.00 39.64 6 ATOM 1843 N ALA A 240 41.233 27.877 −26.931 1.00 36.31 7 ATOM 1844 CA ALA A 240 42.124 26.921 −26.293 1.00 36.79 6 ATOM 1845 C ALA A 240 42.906 27.617 −25.203 1.00 38.54 6 ATOM 1846 O ALA A 240 43.360 28.735 −25.495 1.00 39.25 8 ATOM 1847 CB ALA A 240 43.087 26.347 −27.333 1.00 36.86 6 ATOM 1848 N ASP A 241 43.035 27.053 −24.024 1.00 39.01 7 ATOM 1849 CA ASP A 241 43.689 27.789 −22.947 1.00 42.42 6 ATOM 1850 C ASP A 241 44.867 27.010 −22.396 1.00 43.73 6 ATOM 1851 O ASP A 241 45.894 27.608 −22.061 1.00 46.19 8 ATOM 1852 CB ASP A 241 42.686 28.105 −21.828 1.00 43.72 6 ATOM 1853 CG ASP A 241 43.319 28.991 −20.771 1.00 46.29 6 ATOM 1854 OD1 ASP A 241 43.712 30.124 −21.130 1.00 47.38 8 ATOM 1855 OD2 ASP A 241 43.433 28.560 −19.610 1.00 46.21 8 ATOM 1856 N ASP A 242 44.733 25.690 −22.292 1.00 41.53 7 ATOM 1857 CA ASP A 242 45.828 24.876 −21.764 1.00 39.46 6 ATOM 1858 C ASP A 242 45.607 23.442 −22.177 1.00 37.10 6 ATOM 1859 O ASP A 242 44.496 22.895 −22.059 1.00 34.02 8 ATOM 1860 CB ASP A 242 45.908 25.001 −20.242 1.00 43.32 6 ATOM 1861 CG ASP A 242 47.103 24.275 −19.661 1.00 47.37 6 ATOM 1862 OD1 ASP A 242 46.980 23.437 −18.736 1.00 49.59 8 ATOM 1863 OD2 ASP A 242 48.231 24.530 −20.158 1.00 50.50 8 ATOM 1864 N ILE A 243 46.597 22.785 −22.750 1.00 33.48 7 ATOM 1865 CA ILE A 243 46.550 21.419 −23.193 1.00 32.08 6 ATOM 1866 C ILE A 243 47.853 20.812 −22.718 1.00 33.41 6 ATOM 1867 O ILE A 243 48.895 21.390 −23.062 1.00 32.28 8 ATOM 1868 CB ILE A 243 46.424 21.205 −24.719 1.00 33.19 6 ATOM 1869 CG1 ILE A 243 45.141 21.847 −25.222 1.00 33.31 6 ATOM 1870 CG2 ILE A 243 46.504 19.703 −24.995 1.00 32.88 6 ATOM 1871 CD1 ILE A 243 44.892 21.792 −26.713 1.00 33.52 6 ATOM 1872 N GLN A 244 47.829 19.735 −21.975 1.00 33.31 7 ATOM 1873 CA GLN A 244 49.003 19.097 −21.436 1.00 35.24 6 ATOM 1874 C GLN A 244 48.849 17.592 −21.483 1.00 34.74 6 ATOM 1875 O GLN A 244 47.741 17.056 −21.422 1.00 33.25 8 ATOM 1876 CB GLN A 244 49.300 19.528 −19.967 1.00 39.02 6 ATOM 1877 CG GLN A 244 49.773 20.962 −19.905 1.00 43.89 6 ATOM 1878 CD GLN A 244 50.076 21.564 −18.569 1.00 47.28 6 ATOM 1879 OE1 GLN A 244 50.148 20.870 −17.548 1.00 48.52 8 ATOM 1880 NE2 GLN A 244 50.259 22.895 −18.597 1.00 49.46 7 ATOM 1881 N ILE A 245 49.943 16.870 −21.716 1.00 31.86 7 ATOM 1882 CA ILE A 245 50.000 15.439 −21.801 1.00 31.75 6 ATOM 1883 C ILE A 245 51.110 14.967 −20.852 1.00 33.59 6 ATOM 1884 O ILE A 245 52.183 15.586 −20.888 1.00 36.14 8 ATOM 1885 CB ILE A 245 50.299 14.888 −23.213 1.00 33.28 6 ATOM 1886 CG1 ILE A 245 49.188 15.324 −24.177 1.00 32.78 6 ATOM 1887 CG2 ILE A 245 50.470 13.387 −23.164 1.00 33.13 6 ATOM 1888 CD1 ILE A 245 49.424 15.049 −25.648 1.00 33.13 6 ATOM 1889 N ARG A 246 50.827 14.054 −19.946 1.00 34.84 7 ATOM 1890 CA ARG A 246 51.816 13.609 −18.982 1.00 35.92 6 ATOM 1891 C ARG A 246 51.687 12.122 −18.690 1.00 35.36 6 ATOM 1892 O ARG A 246 50.697 11.461 −18.911 1.00 35.88 8 ATOM 1893 CB ARG A 246 51.713 14.251 −17.589 1.00 36.79 6 ATOM 1894 CG ARG A 246 51.674 15.747 −17.458 1.00 41.24 6 ATOM 1895 CD ARG A 246 53.032 16.284 −17.914 1.00 46.18 6 ATOM 1896 NE ARG A 246 53.251 17.654 −17.502 1.00 49.48 7 ATOM 1897 CZ ARG A 246 53.913 18.040 −16.420 1.00 51.58 6 ATOM 1898 NH1 ARG A 246 54.466 17.155 −15.603 1.00 51.91 7 ATOM 1899 NH2 ARG A 246 54.006 19.352 −16.229 1.00 53.89 7 ATOM 1900 N ASP A 247 52.730 11.616 −18.003 1.00 35.81 7 ATOM 1901 CA ASP A 247 52.753 10.248 −17.537 1.00 34.88 6 ATOM 1902 C ASP A 247 51.652 10.087 −16.495 1.00 31.75 6 ATOM 1903 O ASP A 247 51.690 10.908 −15.584 1.00 32.95 8 ATOM 1904 CB ASP A 247 54.146 9.952 −16.954 1.00 37.68 6 ATOM 1905 CG ASP A 247 54.195 8.479 −16.611 1.00 39.66 6 ATOM 1906 OD1 ASP A 247 53.482 8.015 −15.710 1.00 41.79 8 ATOM 1907 OD2 ASP A 247 54.924 7.748 −17.284 1.00 42.94 8 ATOM 1908 N ALA A 248 50.712 9.185 −16.600 1.00 33.81 7 ATOM 1909 CA ALA A 248 49.616 9.156 −15.609 1.00 32.51 6 ATOM 1910 C ALA A 248 50.041 8.675 −14.232 1.00 34.35 6 ATOM 1911 O ALA A 248 49.399 9.063 −13.249 1.00 33.85 8 ATOM 1912 CB ALA A 248 48.499 8.253 −16.070 1.00 33.01 6 ATOM 1913 N ASP A 249 51.057 7.825 −14.103 1.00 36.10 7 ATOM 1914 CA ASP A 249 51.462 7.281 −12.822 1.00 35.70 6 ATOM 1915 C ASP A 249 52.421 8.185 −12.073 1.00 33.40 6 ATOM 1916 O ASP A 249 52.399 8.230 −10.818 1.00 31.30 8 ATOM 1917 CB ASP A 249 52.152 5.916 −13.031 1.00 39.11 6 ATOM 1918 CG ASP A 249 51.137 5.007 −13.715 1.00 43.20 6 ATOM 1919 OD1 ASP A 249 50.028 4.826 −13.134 1.00 45.31 8 ATOM 1920 OD2 ASP A 249 51.423 4.514 −14.817 1.00 43.99 8 ATOM 1921 N THR A 250 53.275 8.844 −12.857 1.00 31.16 7 ATOM 1922 CA THR A 250 54.301 9.667 −12.240 1.00 32.87 6 ATOM 1923 C THR A 250 54.087 11.144 −12.416 1.00 32.81 6 ATOM 1924 O THR A 250 54.760 11.935 −11.789 1.00 30.56 8 ATOM 1925 CB THR A 250 55.740 9.378 −12.792 1.00 34.12 6 ATOM 1926 OG1 THR A 250 55.779 9.795 −14.158 1.00 34.42 8 ATOM 1927 CG2 THR A 250 56.080 7.911 −12.637 1.00 34.28 6 ATOM 1928 N LEU A 251 53.281 11.587 −13.365 1.00 32.56 7 ATOM 1929 CA LEU A 251 52.972 12.978 −13.672 1.00 34.35 6 ATOM 1930 C LEU A 251 54.124 13.689 −14.360 1.00 35.41 6 ATOM 1931 O LEU A 251 54.093 14.893 −14.592 1.00 35.99 8 ATOM 1932 CB LEU A 251 52.494 13.758 −12.418 1.00 33.68 6 ATOM 1933 CG LEU A 251 51.220 13.147 −11.792 1.00 34.55 6 ATOM 1934 CD1 LEU A 251 50.797 13.969 −10.573 1.00 35.91 6 ATOM 1935 CD2 LEU A 251 50.101 13.012 −12.821 1.00 35.43 6 ATOM 1936 N LEU A 252 55.194 12.962 −14.695 1.00 39.58 7 ATOM 1937 CA LEU A 252 56.323 13.507 −15.418 1.00 40.96 6 ATOM 1938 C LEU A 252 55.945 13.614 −16.874 1.00 43.27 6 ATOM 1939 O LEU A 252 54.906 13.129 −17.318 1.00 40.97 8 ATOM 1940 CB LEU A 252 57.550 12.584 −15.264 1.00 42.55 6 ATOM 1941 CG LEU A 252 58.072 12.496 −13.823 1.00 43.46 6 ATOM 1942 CD1 LEU A 252 59.196 11.476 −13.685 1.00 44.26 6 ATOM 1943 CD2 LEU A 252 58.546 13.868 −13.341 1.00 43.34 6 ATOM 1944 N GLU A 253 56.855 14.189 −17.659 1.00 46.27 7 ATOM 1945 CA GLU A 253 56.716 14.144 −19.109 1.00 48.94 6 ATOM 1946 C GLU A 253 56.642 12.706 −19.612 1.00 48.01 6 ATOM 1947 O GLU A 253 57.291 11.928 −18.871 1.00 48.08 8 ATOM 1948 CB GLU A 253 57.877 14.878 −19.783 1.00 52.86 6 ATOM 1949 CG GLU A 253 57.914 16.371 −19.500 1.00 57.25 6 ATOM 1950 CD GLU A 253 56.720 17.104 −20.077 1.00 60.45 6 ATOM 1951 OE1 GLU A 253 56.308 16.771 −21.207 1.00 61.73 8 ATOM 1952 OE2 GLU A 253 56.194 18.011 −19.397 1.00 61.77 8 ATOM 1953 N VAL A 254 55.835 12.324 −20.596 1.00 48.66 7 ATOM 1954 CA VAL A 254 55.849 10.887 −20.872 1.00 49.85 6 ATOM 1955 C VAL A 254 57.149 10.638 −21.614 1.00 51.30 6 ATOM 1956 O VAL A 254 57.658 11.494 −22.340 1.00 49.27 8 ATOM 1957 CB VAL A 254 54.576 10.399 −21.614 1.00 51.06 6 ATOM 1958 CG1 VAL A 254 53.600 11.541 −21.825 1.00 50.21 6 ATOM 1959 CG2 VAL A 254 54.935 9.757 −22.940 1.00 51.39 6 ATOM 1960 N SER A 255 57.636 9.432 −21.398 1.00 50.78 7 ATOM 1961 CA SER A 255 58.878 8.951 −21.946 1.00 52.29 6 ATOM 1962 C SER A 255 58.718 7.516 −22.423 1.00 53.07 6 ATOM 1963 O SER A 255 57.625 6.965 −22.444 1.00 53.08 8 ATOM 1964 CB SER A 255 59.978 8.985 −20.878 1.00 51.99 6 ATOM 1965 OG SER A 255 59.761 7.859 −20.013 1.00 51.83 8 ATOM 1966 N GLU A 256 59.844 6.858 −22.692 1.00 55.01 7 ATOM 1967 CA GLU A 256 59.903 5.485 −23.155 1.00 55.63 6 ATOM 1968 C GLU A 256 59.251 4.493 −22.207 1.00 55.82 6 ATOM 1969 O GLU A 256 58.566 3.543 −22.591 1.00 55.91 8 ATOM 1970 CB GLU A 256 61.380 5.091 −23.350 1.00 56.43 6 ATOM 1971 N THR A 257 59.458 4.732 −20.919 1.00 55.14 7 ATOM 1972 CA THR A 257 58.921 3.928 −19.846 1.00 54.05 6 ATOM 1973 C THR A 257 57.443 4.151 −19.554 1.00 51.69 6 ATOM 1974 O THR A 257 56.836 3.301 −18.887 1.00 51.58 8 ATOM 1975 CB THR A 257 59.723 4.223 −18.554 1.00 55.07 6 ATOM 1976 OG1 THR A 257 59.404 5.533 −18.065 1.00 56.77 8 ATOM 1977 CG2 THR A 257 61.215 4.150 −18.828 1.00 55.65 6 ATOM 1978 N SER A 258 56.834 5.252 −20.000 1.00 49.85 7 ATOM 1979 CA SER A 258 55.426 5.481 −19.663 1.00 46.23 6 ATOM 1980 C SER A 258 54.484 4.382 −20.104 1.00 46.46 6 ATOM 1981 O SER A 258 54.511 3.984 −21.269 1.00 47.83 8 ATOM 1982 CB SER A 258 54.950 6.783 −20.306 1.00 44.06 6 ATOM 1983 OG SER A 258 55.742 7.841 −19.839 1.00 40.94 8 ATOM 1984 N LYS A 259 53.626 3.905 −19.221 1.00 46.05 7 ATOM 1985 CA LYS A 259 52.624 2.902 −19.512 1.00 46.69 6 ATOM 1986 C LYS A 259 51.252 3.551 −19.739 1.00 45.85 6 ATOM 1987 O LYS A 259 50.329 3.046 −20.369 1.00 45.29 8 ATOM 1988 CB LYS A 259 52.455 1.886 −18.382 1.00 46.44 6 ATOM 1989 CG LYS A 259 53.726 1.200 −17.920 1.00 47.93 6 ATOM 1990 N ARG A 260 51.088 4.696 −19.069 1.00 46.77 7 ATOM 1991 CA ARG A 260 49.800 5.397 −19.104 1.00 45.39 6 ATOM 1992 C ARG A 260 49.991 6.882 −19.278 1.00 41.75 6 ATOM 1993 O ARG A 260 50.970 7.421 −18.763 1.00 41.96 8 ATOM 1994 CB ARG A 260 49.004 5.146 −17.814 1.00 48.72 6 ATOM 1995 CG ARG A 260 48.340 3.797 −17.715 1.00 52.78 6 ATOM 1996 CD ARG A 260 47.783 3.490 −16.342 1.00 56.11 6 ATOM 1997 NE ARG A 260 48.800 3.016 −15.423 1.00 60.02 7 ATOM 1998 CZ ARG A 260 49.366 1.817 −15.362 1.00 61.86 6 ATOM 1999 NH1 ARG A 260 49.066 0.806 −16.179 1.00 62.97 7 ATOM 2000 NH2 ARG A 260 50.275 1.615 −14.410 1.00 62.19 7 ATOM 2001 N ALA A 261 49.079 7.547 −20.024 1.00 39.42 7 ATOM 2002 CA ALA A 261 49.232 8.993 −20.107 1.00 35.31 6 ATOM 2003 C ALA A 261 47.928 9.630 −19.612 1.00 32.26 6 ATOM 2004 O ALA A 261 46.872 9.005 −19.790 1.00 34.66 8 ATOM 2005 CB ALA A 261 49.538 9.504 −21.504 1.00 34.95 6 ATOM 2006 N VAL A 262 48.060 10.831 −19.087 1.00 29.67 7 ATOM 2007 CA VAL A 262 46.852 11.578 −18.705 1.00 27.51 6 ATOM 2008 C VAL A 262 46.916 12.796 −19.608 1.00 27.97 6 ATOM 2009 O VAL A 262 47.977 13.414 −19.791 1.00 26.28 8 ATOM 2010 CB VAL A 262 46.750 11.979 −17.233 1.00 29.25 6 ATOM 2011 CG1 VAL A 262 47.995 12.725 −16.785 1.00 30.58 6 ATOM 2012 CG2 VAL A 262 45.527 12.884 −16.976 1.00 30.36 6 ATOM 2013 N ILE A 263 45.801 13.185 −20.185 1.00 26.21 7 ATOM 2014 CA ILE A 263 45.639 14.343 −21.031 1.00 26.33 6 ATOM 2015 C ILE A 263 44.738 15.341 −20.300 1.00 28.09 6 ATOM 2016 O ILE A 263 43.635 14.903 −19.935 1.00 26.14 8 ATOM 2017 CB ILE A 263 44.977 13.970 −22.357 1.00 27.18 6 ATOM 2018 CG1 ILE A 263 45.701 12.767 −22.999 1.00 30.42 6 ATOM 2019 CG2 ILE A 263 44.931 15.184 −23.302 1.00 26.41 6 ATOM 2020 CD1 ILE A 263 44.751 11.943 −23.867 1.00 32.55 6 ATOM 2021 N LEU A 264 45.198 16.564 −20.149 1.00 28.73 7 ATOM 2022 CA LEU A 264 44.453 17.626 −19.514 1.00 30.58 6 ATOM 2023 C LEU A 264 44.108 18.698 −20.530 1.00 29.44 6 ATOM 2024 O LEU A 264 45.005 19.177 −21.235 1.00 30.50 8 ATOM 2025 CB LEU A 264 45.273 18.264 −18.392 1.00 33.45 6 ATOM 2026 CG LEU A 264 46.310 17.397 −17.677 1.00 35.36 6 ATOM 2027 CD1 LEU A 264 47.287 18.261 −16.855 1.00 38.43 6 ATOM 2028 CD2 LEU A 264 45.634 16.357 −16.800 1.00 36.22 6 ATOM 2029 N VAL A 265 42.875 19.166 −20.643 1.00 28.12 7 ATOM 2030 CA VAL A 265 42.516 20.228 −21.586 1.00 30.77 6 ATOM 2031 C VAL A 265 41.662 21.288 −20.868 1.00 30.38 6 ATOM 2032 O VAL A 265 40.888 20.946 −19.964 1.00 33.23 8 ATOM 2033 CB VAL A 265 41.740 19.716 −22.798 1.00 30.45 6 ATOM 2034 CG1 VAL A 265 42.546 18.732 −23.649 1.00 31.64 6 ATOM 2035 CG2 VAL A 265 40.456 18.962 −22.415 1.00 30.65 6 ATOM 2036 N ALA A 266 41.822 22.538 −21.233 1.00 30.29 7 ATOM 2037 CA ALA A 266 40.992 23.628 −20.697 1.00 27.93 6 ATOM 2038 C ALA A 266 40.722 24.514 −21.890 1.00 28.75 6 ATOM 2039 O ALA A 266 41.687 24.771 −22.653 1.00 31.65 8 ATOM 2040 CB ALA A 266 41.637 24.388 −19.574 1.00 28.93 6 ATOM 2041 N ALA A 267 39.535 25.012 −22.069 1.00 27.14 7 ATOM 2042 CA ALA A 267 39.237 25.880 −23.189 1.00 28.13 6 ATOM 2043 C ALA A 267 38.051 26.744 −22.796 1.00 29.67 6 ATOM 2044 O ALA A 267 37.054 26.257 −22.261 1.00 27.60 8 ATOM 2045 CB ALA A 267 38.861 25.167 −24.478 1.00 26.05 6 ATOM 2046 N TRP A 268 38.151 28.007 −23.166 1.00 29.63 7 ATOM 2047 CA TRP A 268 37.074 28.951 −22.969 1.00 28.26 6 ATOM 2048 C TRP A 268 36.049 28.766 −24.072 1.00 29.88 6 ATOM 2049 O TRP A 268 36.407 28.609 −25.245 1.00 30.20 8 ATOM 2050 CB TRP A 268 37.599 30.394 −22.996 1.00 30.40 6 ATOM 2051 CG TRP A 268 38.406 30.735 −21.778 1.00 31.50 6 ATOM 2052 CD1 TRP A 268 39.756 30.638 −21.572 1.00 32.04 6 ATOM 2053 CD2 TRP A 268 37.850 31.336 −20.602 1.00 29.94 6 ATOM 2054 NE1 TRP A 268 40.071 31.097 −20.307 1.00 32.09 7 ATOM 2055 CE2 TRP A 268 38.905 31.521 −19.699 1.00 32.20 6 ATOM 2056 CE3 TRP A 268 36.543 31.660 −20.214 1.00 29.41 6 ATOM 2057 CZ2 TRP A 268 38.729 32.062 −18.420 1.00 30.97 6 ATOM 2058 CZ3 TRP A 268 36.362 32.188 −18.965 1.00 30.37 6 ATOM 2059 CH2 TRP A 268 37.448 32.390 −18.097 1.00 29.74 6 ATOM 2060 N LEU A 269 34.789 28.947 −23.715 1.00 28.17 7 ATOM 2061 CA LEU A 269 33.648 28.954 −24.579 1.00 29.03 6 ATOM 2062 C LEU A 269 32.680 29.913 −23.885 1.00 29.91 6 ATOM 2063 O LEU A 269 32.201 29.674 −22.758 1.00 25.57 8 ATOM 2064 CB LEU A 269 33.139 27.528 −24.786 1.00 30.48 6 ATOM 2065 CG LEU A 269 31.952 27.443 −25.719 1.00 31.96 6 ATOM 2066 CD1 LEU A 269 32.337 27.993 −27.103 1.00 30.89 6 ATOM 2067 CD2 LEU A 269 31.423 26.003 −25.790 1.00 31.19 6 ATOM 2068 N GLY A 270 32.559 31.132 −24.446 1.00 29.19 7 ATOM 2069 CA GLY A 270 31.738 32.156 −23.798 1.00 29.83 6 ATOM 2070 C GLY A 270 32.341 32.563 −22.463 1.00 32.39 6 ATOM 2071 O GLY A 270 33.549 32.829 −22.369 1.00 32.69 8 ATOM 2072 N ASP A 271 31.552 32.562 −21.390 1.00 30.56 7 ATOM 2073 CA ASP A 271 32.088 32.888 −20.075 1.00 31.93 6 ATOM 2074 C ASP A 271 32.450 31.649 −19.271 1.00 31.25 6 ATOM 2075 O ASP A 271 32.749 31.710 −18.079 1.00 30.60 8 ATOM 2076 CB ASP A 271 31.087 33.758 −19.289 1.00 33.98 6 ATOM 2077 CG ASP A 271 31.073 35.165 −19.921 1.00 37.85 6 ATOM 2078 OD1 ASP A 271 32.103 35.682 −20.401 1.00 38.52 8 ATOM 2079 OD2 ASP A 271 29.996 35.770 −19.944 1.00 39.53 8 ATOM 2080 N ALA A 272 32.462 30.482 −19.903 1.00 29.77 7 ATOM 2081 CA ALA A 272 32.828 29.254 −19.228 1.00 27.77 6 ATOM 2082 C ALA A 272 34.256 28.826 −19.557 1.00 26.45 6 ATOM 2083 O ALA A 272 34.545 28.837 −20.745 1.00 26.44 8 ATOM 2084 CB ALA A 272 31.977 28.068 −19.666 1.00 27.56 6 ATOM 2085 N ARG A 273 35.053 28.448 −18.602 1.00 25.11 7 ATOM 2086 CA ARG A 273 36.354 27.839 −18.859 1.00 25.96 6 ATOM 2087 C ARG A 273 36.194 26.346 −18.606 1.00 23.79 6 ATOM 2088 O ARG A 273 36.292 25.868 −17.465 1.00 25.36 8 ATOM 2089 CB ARG A 273 37.467 28.400 −17.962 1.00 27.51 6 ATOM 2090 CG ARG A 273 38.864 27.853 −18.355 1.00 27.52 6 ATOM 2091 CD ARG A 273 39.848 28.605 −17.421 1.00 28.40 6 ATOM 2092 NE ARG A 273 41.215 28.212 −17.720 0.50 26.25 7 ATOM 2093 CZ ARG A 273 41.850 27.144 −17.306 0.50 26.10 6 ATOM 2094 NH1 ARG A 273 41.229 26.281 −16.517 0.50 28.04 7 ATOM 2095 NH2 ARG A 273 43.107 26.909 −17.691 0.50 25.33 7 ATOM 2096 N LEU A 274 35.918 25.587 −19.693 1.00 25.09 7 ATOM 2097 CA LEU A 274 35.608 24.173 −19.545 1.00 23.10 6 ATOM 2098 C LEU A 274 36.845 23.385 −19.359 1.00 23.02 6 ATOM 2099 O LEU A 274 37.846 23.706 −20.001 1.00 24.38 8 ATOM 2100 CB LEU A 274 34.863 23.714 −20.847 1.00 22.40 6 ATOM 2101 CG LEU A 274 33.548 24.488 −21.045 1.00 22.92 6 ATOM 2102 CD1 LEU A 274 32.953 24.119 −22.368 1.00 25.59 6 ATOM 2103 CD2 LEU A 274 32.619 24.185 −19.846 1.00 24.66 6 ATOM 2104 N ILE A 275 36.844 22.342 −18.576 1.00 22.01 7 ATOM 2105 CA ILE A 275 37.965 21.529 −18.235 1.00 24.38 6 ATOM 2106 C ILE A 275 37.640 20.072 −18.439 1.00 24.31 6 ATOM 2107 O ILE A 275 36.504 19.675 −18.126 1.00 23.32 8 ATOM 2108 CB ILE A 275 38.290 21.785 −16.743 1.00 27.33 6 ATOM 2109 CG1 ILE A 275 38.853 23.233 −16.577 1.00 30.12 6 ATOM 2110 CG2 ILE A 275 39.295 20.826 −16.161 1.00 32.15 6 ATOM 2111 CD1 ILE A 275 38.634 23.632 −15.112 1.00 33.95 6 ATOM 2112 N ASP A 276 38.611 19.282 −18.865 1.00 23.56 7 ATOM 2113 CA ASP A 276 38.347 17.845 −19.005 1.00 24.73 6 ATOM 2114 C ASP A 276 39.702 17.125 −18.966 1.00 24.26 6 ATOM 2115 O ASP A 276 40.768 17.741 −19.153 1.00 24.98 8 ATOM 2116 CB ASP A 276 37.551 17.545 −20.271 1.00 24.30 6 ATOM 2117 CG ASP A 276 36.730 16.276 −20.290 1.00 26.28 6 ATOM 2118 OD1 ASP A 276 36.927 15.468 −19.324 1.00 27.91 8 ATOM 2119 OD2 ASP A 276 35.946 16.119 −21.251 1.00 25.73 8 ATOM 2120 N ASN A 277 39.671 15.855 −18.697 1.00 22.14 7 ATOM 2121 CA ASN A 277 40.857 15.020 −18.682 1.00 25.69 6 ATOM 2122 C ASN A 277 40.473 13.587 −19.027 1.00 24.93 6 ATOM 2123 O ASN A 277 39.335 13.139 −18.920 1.00 25.86 8 ATOM 2124 CB ASN A 277 41.608 15.073 −17.350 1.00 28.42 6 ATOM 2125 CG ASN A 277 41.077 14.298 −16.164 1.00 32.43 6 ATOM 2126 OD1 ASN A 277 40.715 13.140 −16.247 1.00 37.45 8 ATOM 2127 ND2 ASN A 277 41.023 14.889 −14.994 1.00 35.65 7 ATOM 2128 N LYS A 278 41.517 12.825 −19.428 1.00 28.31 7 ATOM 2129 CA LYS A 278 41.338 11.429 −19.765 1.00 31.78 6 ATOM 2130 C LYS A 278 42.655 10.677 −19.634 1.00 33.11 6 ATOM 2131 O LYS A 278 43.692 11.227 −19.991 1.00 33.12 8 ATOM 2132 CB LYS A 278 40.814 11.323 −21.189 1.00 32.53 6 ATOM 2133 CG LYS A 278 40.748 10.008 −21.905 1.00 35.09 6 ATOM 2134 CD LYS A 278 39.814 10.144 −23.124 1.00 38.06 6 ATOM 2135 CE LYS A 278 39.115 8.808 −23.384 1.00 39.45 6 ATOM 2136 NZ LYS A 278 37.984 9.018 −24.354 1.00 40.81 7 ATOM 2137 N MET A 279 42.594 9.455 −19.139 1.00 35.39 7 ATOM 2138 CA MET A 279 43.799 8.636 −19.046 1.00 39.07 6 ATOM 2139 C MET A 279 43.777 7.645 −20.201 1.00 40.75 6 ATOM 2140 O MET A 279 42.688 7.224 −20.590 1.00 39.38 8 ATOM 2141 CB MET A 279 43.895 7.997 −17.641 1.00 42.09 6 ATOM 2142 CG MET A 279 44.366 9.076 −16.657 1.00 45.36 6 ATOM 2143 SD MET A 279 44.591 8.656 −14.926 1.00 51.28 6 ATOM 2144 CE MET A 279 42.948 8.136 −14.428 1.00 49.74 6 ATOM 2145 N VAL A 280 44.953 7.391 −20.786 1.00 41.33 7 ATOM 2146 CA VAL A 280 44.994 6.466 −21.917 1.00 44.04 6 ATOM 2147 C VAL A 280 46.138 5.483 −21.692 1.00 45.91 6 ATOM 2148 O VAL A 280 47.232 5.881 −21.274 1.00 44.69 8 ATOM 2149 CB VAL A 280 45.126 7.195 −23.265 1.00 43.07 6 ATOM 2150 CG1 VAL A 280 46.430 7.978 −23.326 1.00 43.41 6 ATOM 2151 CG2 VAL A 280 45.060 6.239 −24.439 1.00 43.94 6 ATOM 2152 N GLU A 281 45.787 4.211 −21.867 1.00 51.13 7 ATOM 2153 CA GLU A 281 46.797 3.151 −21.712 1.00 54.78 6 ATOM 2154 C GLU A 281 47.658 3.176 −22.971 1.00 55.75 6 ATOM 2155 O GLU A 281 47.155 3.235 −24.094 1.00 55.40 8 ATOM 2156 CB GLU A 281 46.186 1.784 −21.469 1.00 56.82 6 ATOM 2157 CG GLU A 281 45.244 1.658 −20.296 1.00 59.30 6 ATOM 2158 CD GLU A 281 45.898 1.424 −18.957 1.00 61.75 6 ATOM 2159 OE1 GLU A 281 47.135 1.218 −18.919 1.00 62.80 8 ATOM 2160 OE2 GLU A 281 45.187 1.411 −17.923 1.00 62.74 8 ATOM 2161 N LEU A 282 48.958 3.235 −22.781 1.00 57.94 7 ATOM 2162 CA LEU A 282 49.944 3.334 −23.844 1.00 60.20 6 ATOM 2163 C LEU A 282 50.394 1.966 −24.343 1.00 62.75 6 ATOM 2164 O LEU A 282 50.792 1.813 −25.501 1.00 63.61 8 ATOM 2165 CB LEU A 282 51.132 4.160 −23.353 1.00 60.14 6 ATOM 2166 CG LEU A 282 51.250 5.643 −23.655 1.00 59.64 6 ATOM 2167 CD1 LEU A 282 49.954 6.281 −24.103 1.00 59.72 6 ATOM 2168 CD2 LEU A 282 51.880 6.386 −22.494 1.00 58.92 6 ATOM 2169 N ALA A 283 50.285 0.961 −23.484 1.00 64.72 7 ATOM 2170 CA ALA A 283 50.637 −0.410 −23.818 1.00 66.41 6 ATOM 2171 C ALA A 283 49.397 −1.291 −23.933 1.00 67.10 6 ATOM 2172 O ALA A 283 48.394 −0.879 −24.563 1.00 68.25 8 ATOM 2173 CB ALA A 283 51.563 −1.007 −22.764 1.00 66.62 6 Atom Atomic Monomer B type X Y Z Occ. B No. ATOM 2174 N MET B 1 58.003 −23.593 11.263 1.00 36.48 7 ATOM 2175 CA MET B 1 58.132 −22.126 11.083 1.00 33.40 6 ATOM 2176 C MET B 1 58.194 −21.749 9.627 1.00 33.88 6 ATOM 2177 O MET B 1 59.003 −22.271 8.843 1.00 34.96 8 ATOM 2178 CB MET B 1 59.383 −21.686 11.860 1.00 32.85 6 ATOM 2179 CG MET B 1 59.602 −20.178 11.711 1.00 32.05 6 ATOM 2180 SD MET B 1 61.001 −19.706 12.738 1.00 32.48 16 ATOM 2181 CE MET B 1 62.316 −19.795 11.507 1.00 33.02 6 ATOM 2182 N LEU B 2 57.366 −20.850 9.145 1.00 30.67 7 ATOM 2183 CA LEU B 2 57.332 −20.400 7.790 1.00 31.35 6 ATOM 2184 C LEU B 2 58.315 −19.246 7.576 1.00 32.39 6 ATOM 2185 O LEU B 2 58.367 −18.394 8.491 1.00 31.76 8 ATOM 2186 CB LEU B 2 55.926 −19.896 7.473 1.00 35.48 6 ATOM 2187 CG LEU B 2 54.773 −20.875 7.670 1.00 38.24 6 ATOM 2188 CD1 LEU B 2 53.410 −20.187 7.668 1.00 37.95 6 ATOM 2189 CD2 LEU B 2 54.803 −21.930 6.560 1.00 38.99 6 ATOM 2190 N ILE B 3 58.980 −19.217 6.439 1.00 28.48 7 ATOM 2191 CA ILE B 3 59.916 −18.162 6.099 1.00 29.00 6 ATOM 2192 C ILE B 3 59.442 −17.553 4.806 1.00 30.65 6 ATOM 2193 O ILE B 3 59.350 −18.257 3.778 1.00 31.80 8 ATOM 2194 CB ILE B 3 61.380 −18.634 5.938 1.00 31.56 6 ATOM 2195 CG1 ILE B 3 61.859 −19.222 7.261 1.00 31.29 6 ATOM 2196 CG2 ILE B 3 62.257 −17.481 5.477 1.00 32.77 6 ATOM 2197 CD1 ILE B 3 63.283 −19.769 7.266 1.00 37.37 6 ATOM 2198 N ILE B 4 58.918 −16.333 4.826 1.00 24.55 7 ATOM 2199 CA ILE B 4 58.284 −15.663 3.748 1.00 26.13 6 ATOM 2200 C ILE B 4 59.159 −14.534 3.279 1.00 28.00 6 ATOM 2201 O ILE B 4 59.649 −13.738 4.079 1.00 28.39 8 ATOM 2202 CB ILE B 4 56.926 −15.034 4.179 1.00 26.38 6 ATOM 2203 CG1 ILE B 4 56.042 −16.103 4.827 1.00 30.33 6 ATOM 2204 CG2 ILE B 4 56.248 −14.318 3.013 1.00 28.07 6 ATOM 2205 CD1 ILE B 4 55.611 −17.272 3.955 1.00 30.56 6 ATOM 2206 N GLU B 5 59.374 −14.485 1.987 1.00 29.37 7 ATOM 2207 CA GLU B 5 60.209 −13.449 1.380 1.00 31.10 6 ATOM 2208 C GLU B 5 59.387 −12.614 0.487 1.00 30.29 6 ATOM 2209 O GLU B 5 59.982 −11.574 0.059 1.00 32.17 8 ATOM 2210 CB GLU B 5 61.292 −14.267 0.655 1.00 35.81 6 ATOM 2211 CG GLU B 5 62.267 −15.017 1.547 1.00 40.51 6 ATOM 2212 CD GLU B 5 63.167 −15.907 0.709 1.00 45.93 6 ATOM 2213 OE1 GLU B 5 63.562 −16.994 1.195 1.00 48.88 8 ATOM 2214 OE2 GLU B 5 63.451 −15.521 −0.447 1.00 46.38 8 ATOM 2215 N THR B 6 58.142 −12.721 0.076 1.00 26.13 7 ATOM 2216 CA THR B 6 57.578 −11.758 −0.836 1.00 27.91 6 ATOM 2217 C THR B 6 56.298 −11.128 −0.207 1.00 24.93 6 ATOM 2218 O THR B 6 55.656 −11.788 0.619 1.00 27.98 8 ATOM 2219 CB THR B 6 57.229 −12.351 −2.205 1.00 31.04 6 ATOM 2220 OG1 THR B 6 56.159 −13.300 −2.052 1.00 30.86 8 ATOM 2221 CG2 THR B 6 58.425 −13.076 −2.851 1.00 31.94 6 ATOM 2222 N LEU B 7 55.927 −10.037 −0.790 1.00 27.39 7 ATOM 2223 CA LEU B 7 54.715 −9.308 −0.367 1.00 28.55 6 ATOM 2224 C LEU B 7 53.455 −10.153 −0.636 1.00 27.46 6 ATOM 2225 O LEU B 7 52.669 −10.343 0.308 1.00 26.58 8 ATOM 2226 CB LEU B 7 54.583 −7.921 −0.986 1.00 29.88 6 ATOM 2227 CG LEU B 7 55.750 −6.939 −0.729 1.00 31.25 6 ATOM 2228 CD1 LEU B 7 55.361 −5.499 −1.043 1.00 31.80 6 ATOM 2229 CD2 LEU B 7 56.271 −7.052 0.703 1.00 30.25 6 ATOM 2230 N PRO B 8 53.288 −10.697 −1.811 1.00 28.20 7 ATOM 2231 CA PRO B 8 52.092 −11.501 −2.092 1.00 28.01 6 ATOM 2232 C PRO B 8 51.973 −12.671 −1.172 1.00 27.27 6 ATOM 2233 O PRO B 8 50.869 −12.943 −0.641 1.00 26.76 8 ATOM 2234 CB PRO B 8 52.264 −11.941 −3.550 1.00 30.16 6 ATOM 2235 CG PRO B 8 53.126 −10.877 −4.147 1.00 30.87 6 ATOM 2236 CD PRO B 8 54.088 −10.500 −3.047 1.00 28.88 6 ATOM 2237 N LEU B 9 53.045 −13.427 −0.954 1.00 25.43 7 ATOM 2238 CA LEU B 9 53.054 −14.599 −0.088 1.00 25.93 6 ATOM 2239 C LEU B 9 52.839 −14.206 1.363 1.00 27.59 6 ATOM 2240 O LEU B 9 52.069 −14.843 2.081 1.00 25.94 8 ATOM 2241 CB LEU B 9 54.355 −15.416 −0.317 1.00 27.71 6 ATOM 2242 CG LEU B 9 54.311 −16.200 −1.656 1.00 31.97 6 ATOM 2243 CD1 LEU B 9 55.671 −16.790 −1.961 1.00 30.14 6 ATOM 2244 CD2 LEU B 9 53.236 −17.279 −1.607 1.00 32.64 6 ATOM 2245 N LEU B 10 53.323 −13.028 1.819 1.00 25.26 7 ATOM 2246 CA LEU B 10 53.068 −12.583 3.182 1.00 23.45 6 ATOM 2247 C LEU B 10 51.581 −12.234 3.362 1.00 22.04 6 ATOM 2248 O LEU B 10 50.941 −12.683 4.336 1.00 22.46 8 ATOM 2249 CB LEU B 10 53.963 −11.368 3.535 1.00 25.32 6 ATOM 2250 CG LEU B 10 53.618 −10.738 4.917 1.00 23.24 6 ATOM 2251 CD1 LEU B 10 53.904 −11.665 6.068 1.00 21.41 6 ATOM 2252 CD2 LEU B 10 54.376 −9.417 5.105 1.00 22.97 6 ATOM 2253 N ARG B 11 50.992 −11.537 2.407 1.00 23.80 7 ATOM 2254 CA ARG B 11 49.591 −11.130 2.459 1.00 26.88 6 ATOM 2255 C ARG B 11 48.681 −12.350 2.583 1.00 26.18 6 ATOM 2256 O ARG B 11 47.707 −12.322 3.328 1.00 23.87 8 ATOM 2257 CB ARG B 11 49.208 −10.303 1.232 1.00 26.73 6 ATOM 2258 CG ARG B 11 49.968 −8.984 1.209 1.00 29.98 6 ATOM 2259 CD ARG B 11 49.306 −7.986 0.278 1.00 35.78 6 ATOM 2260 NE ARG B 11 49.673 −6.602 0.492 1.00 38.73 7 ATOM 2261 CZ ARG B 11 50.447 −5.830 −0.254 1.00 39.79 6 ATOM 2262 NH1 ARG B 11 51.031 −6.255 −1.376 1.00 41.64 7 ATOM 2263 NH2 ARG B 11 50.651 −4.546 0.070 1.00 40.26 7 ATOM 2264 N GLN B 12 48.992 −13.409 1.864 1.00 24.75 7 ATOM 2265 CA GLN B 12 48.289 −14.712 1.885 1.00 23.93 6 ATOM 2266 C GLN B 12 48.282 −15.281 3.285 1.00 23.24 6 ATOM 2267 O GLN B 12 47.231 −15.711 3.804 1.00 23.11 8 ATOM 2268 CB GLN B 12 48.919 −15.669 0.879 1.00 25.20 6 ATOM 2269 CG GLN B 12 48.494 −17.114 0.983 1.00 31.10 6 ATOM 2270 CD GLN B 12 48.983 −18.004 −0.160 1.00 33.85 6 ATOM 2271 OE1 GLN B 12 50.160 −18.359 −0.226 1.00 34.46 8 ATOM 2272 NE2 GLN B 12 48.024 −18.373 −1.035 1.00 37.05 7 ATOM 2273 N GLN B 13 49.406 −15.241 4.018 1.00 20.76 7 ATOM 2274 CA GLN B 13 49.531 −15.725 5.367 1.00 21.58 6 ATOM 2275 C GLN B 13 48.755 −14.802 6.342 1.00 19.88 6 ATOM 2276 O GLN B 13 48.070 −15.312 7.250 1.00 20.12 8 ATOM 2277 CB GLN B 13 51.005 −15.852 5.844 1.00 22.55 6 ATOM 2278 CG GLN B 13 51.779 −16.951 5.087 1.00 25.94 6 ATOM 2279 CD GLN B 13 51.107 −18.297 5.150 1.00 27.86 6 ATOM 2280 OE1 GLN B 13 50.677 −18.693 6.225 1.00 28.91 8 ATOM 2281 NE2 GLN B 13 50.985 −18.937 3.993 1.00 32.63 7 ATOM 2282 N ILE B 14 48.738 −13.510 6.042 1.00 21.05 7 ATOM 2283 CA ILE B 14 48.035 −12.575 6.947 1.00 20.18 6 ATOM 2284 C ILE B 14 46.501 −12.822 6.819 1.00 21.51 6 ATOM 2285 O ILE B 14 45.800 −12.838 7.850 1.00 21.76 8 ATOM 2286 CB ILE B 14 48.438 −11.133 6.718 1.00 21.52 6 ATOM 2287 CG1 ILE B 14 49.931 −10.873 7.014 1.00 21.53 6 ATOM 2288 CG2 ILE B 14 47.609 −10.137 7.572 1.00 20.30 6 ATOM 2289 CD1 ILE B 14 50.448 −11.493 8.287 1.00 20.36 6 ATOM 2290 N ARG B 15 46.060 −13.042 5.580 1.00 21.97 7 ATOM 2291 CA ARG B 15 44.640 −13.407 5.403 1.00 21.03 6 ATOM 2292 C ARG B 15 44.328 −14.704 6.120 1.00 20.84 6 ATOM 2293 O ARG B 15 43.231 −14.819 6.693 1.00 21.21 8 ATOM 2294 CB ARG B 15 44.362 −13.468 3.903 1.00 23.95 6 ATOM 2295 CG ARG B 15 44.439 −12.110 3.182 1.00 28.33 6 ATOM 2296 CD ARG B 15 43.633 −12.304 1.885 1.00 35.29 6 ATOM 2297 NE ARG B 15 44.463 −13.095 0.938 1.00 39.61 7 ATOM 2298 CZ ARG B 15 45.378 −12.352 0.272 1.00 43.48 6 ATOM 2299 NH1 ARG B 15 45.533 −11.036 0.426 1.00 44.40 7 ATOM 2300 NH2 ARG B 15 46.158 −12.973 −0.594 1.00 43.72 7 ATOM 2301 N ARG B 16 45.189 −15.724 6.069 1.00 18.66 7 ATOM 2302 CA ARG B 16 44.923 −16.986 6.717 1.00 19.99 6 ATOM 2303 C ARG B 16 44.816 −16.743 8.234 1.00 20.42 6 ATOM 2304 O ARG B 16 43.855 −17.229 8.824 1.00 19.70 8 ATOM 2305 CB ARG B 16 45.959 −18.073 6.435 1.00 22.24 6 ATOM 2306 CG ARG B 16 45.869 −19.264 7.352 1.00 23.29 6 ATOM 2307 CD ARG B 16 46.986 −20.277 7.132 1.00 25.24 6 ATOM 2308 NE ARG B 16 48.309 −19.702 7.470 1.00 27.88 7 ATOM 2309 CZ ARG B 16 48.797 −19.716 8.706 1.00 28.92 6 ATOM 2310 NH1 ARG B 16 50.016 −19.215 8.961 1.00 28.52 7 ATOM 2311 NH2 ARG B 16 48.126 −20.327 9.679 1.00 24.92 7 ATOM 2312 N LEU B 17 45.716 −15.933 8.815 1.00 19.27 7 ATOM 2313 CA LEU B 17 45.626 −15.699 10.270 1.00 20.77 6 ATOM 2314 C LEU B 17 44.352 −14.990 10.702 1.00 20.30 6 ATOM 2315 O LEU B 17 43.778 −15.286 11.759 1.00 19.03 8 ATOM 2316 CB LEU B 17 46.900 −14.923 10.697 1.00 22.28 6 ATOM 2317 CG LEU B 17 48.154 −15.834 10.589 1.00 20.91 6 ATOM 2318 CD1 LEU B 17 49.346 −14.854 10.747 1.00 23.26 6 ATOM 2319 CD2 LEU B 17 48.210 −16.976 11.546 1.00 23.26 6 ATOM 2320 N ARG B 18 43.880 −14.084 9.852 1.00 20.08 7 ATOM 2321 CA ARG B 18 42.616 −13.394 10.085 1.00 20.19 6 ATOM 2322 C ARG B 18 41.443 −14.367 10.053 1.00 20.24 6 ATOM 2323 O ARG B 18 40.595 −14.419 10.938 1.00 19.77 8 ATOM 2324 CB ARG B 18 42.410 −12.287 9.049 1.00 19.52 6 ATOM 2325 CG ARG B 18 41.388 −11.239 9.456 1.00 25.28 6 ATOM 2326 CD ARG B 18 40.953 −10.402 8.264 1.00 30.78 6 ATOM 2327 NE ARG B 18 42.033 −9.556 7.766 1.00 37.79 7 ATOM 2328 CZ ARG B 18 42.285 −9.348 6.478 1.00 41.34 6 ATOM 2329 NH1 ARG B 18 41.532 −9.927 5.553 1.00 41.84 7 ATOM 2330 NH2 ARG B 18 43.290 −8.562 6.119 1.00 42.14 7 ATOM 2331 N MET B 19 41.447 −15.266 9.053 1.00 19.56 7 ATOM 2332 CA MET B 19 40.384 −16.272 8.983 1.00 21.07 6 ATOM 2333 C MET B 19 40.376 −17.192 10.199 1.00 19.93 6 ATOM 2334 O MET B 19 39.291 −17.611 10.629 1.00 18.95 8 ATOM 2335 CB MET B 19 40.507 −17.047 7.683 1.00 21.11 6 ATOM 2336 CG MET B 19 39.650 −18.307 7.449 1.00 22.70 6 ATOM 2337 SD MET B 19 40.253 −19.824 8.206 1.00 21.29 16 ATOM 2338 CE MET B 19 41.816 −20.143 7.368 1.00 22.90 6 ATOM 2339 N GLU B 20 41.516 −17.512 10.731 1.00 18.16 7 ATOM 2340 CA GLU B 20 41.687 −18.429 11.858 1.00 20.12 6 ATOM 2341 C GLU B 20 41.280 −17.732 13.182 1.00 20.85 6 ATOM 2342 O GLU B 20 41.156 −18.387 14.243 1.00 24.28 8 ATOM 2343 CB GLU B 20 43.113 −18.960 11.945 1.00 18.82 6 ATOM 2344 CG GLU B 20 43.467 −19.977 10.846 1.00 21.83 6 ATOM 2345 CD GLU B 20 44.911 −20.433 10.890 1.00 26.79 6 ATOM 2346 OE1 GLU B 20 45.611 −20.063 11.869 1.00 28.93 8 ATOM 2347 OE2 GLU B 20 45.312 −21.210 9.985 1.00 26.44 8 ATOM 2348 N GLY B 21 41.236 −16.424 13.172 1.00 21.16 7 ATOM 2349 CA GLY B 21 40.877 −15.568 14.299 1.00 20.08 6 ATOM 2350 C GLY B 21 42.055 −15.540 15.311 1.00 21.45 6 ATOM 2351 O GLY B 21 41.856 −15.580 16.546 1.00 20.95 8 ATOM 2352 N LYS B 22 43.279 −15.515 14.815 1.00 17.96 7 ATOM 2353 CA LYS B 22 44.458 −15.503 15.668 1.00 21.37 6 ATOM 2354 C LYS B 22 44.924 −14.091 15.953 1.00 23.78 6 ATOM 2355 O LYS B 22 44.942 −13.267 15.041 1.00 24.76 8 ATOM 2356 CB LYS B 22 45.638 −16.191 14.984 1.00 22.71 6 ATOM 2357 CG LYS B 22 45.420 −17.662 14.646 1.00 25.81 6 ATOM 2358 CD LYS B 22 45.337 −18.553 15.836 1.00 28.29 6 ATOM 2359 CE LYS B 22 44.963 −19.997 15.550 1.00 33.33 6 ATOM 2360 NZ LYS B 22 45.832 −20.715 14.575 1.00 29.69 7 ATOM 2361 N ARG B 23 45.285 −13.775 17.175 1.00 19.63 7 ATOM 2362 CA ARG B 23 45.917 −12.467 17.446 1.00 22.19 6 ATOM 2363 C ARG B 23 47.415 −12.521 17.203 1.00 20.99 6 ATOM 2364 O ARG B 23 48.014 −13.529 17.533 1.00 22.27 8 ATOM 2365 CB ARG B 23 45.620 −12.042 18.877 1.00 23.98 6 ATOM 2366 CG ARG B 23 44.149 −11.748 19.161 1.00 33.05 6 ATOM 2367 CD ARG B 23 43.965 −11.207 20.600 1.00 35.95 6 ATOM 2368 NE ARG B 23 44.774 −11.865 21.560 1.00 39.00 7 ATOM 2369 CZ ARG B 23 45.045 −12.903 22.319 1.00 38.30 6 ATOM 2370 NH1 ARG B 23 44.343 −14.060 22.457 1.00 34.37 7 ATOM 2371 NH2 ARG B 23 46.204 −12.653 22.881 1.00 33.10 7 ATOM 2372 N VAL B 24 47.873 −11.534 16.444 1.00 19.44 7 ATOM 2373 CA VAL B 24 49.260 −11.534 15.984 1.00 19.87 6 ATOM 2374 C VAL B 24 50.133 −10.493 16.615 1.00 20.77 6 ATOM 2375 O VAL B 24 49.724 −9.356 16.770 1.00 20.17 8 ATOM 2376 CB VAL B 24 49.220 −11.301 14.473 1.00 20.82 6 ATOM 2377 CG1 VAL B 24 50.587 −11.071 13.856 1.00 21.58 6 ATOM 2378 CG2 VAL B 24 48.493 −12.516 13.838 1.00 22.44 6 ATOM 2379 N ALA B 25 51.327 −10.950 17.072 1.00 18.32 7 ATOM 2380 CA ALA B 25 52.294 −9.989 17.591 1.00 18.65 6 ATOM 2381 C ALA B 25 53.431 −9.885 16.600 1.00 22.09 6 ATOM 2382 O ALA B 25 53.908 −10.915 16.053 1.00 26.60 8 ATOM 2383 CB ALA B 25 52.871 −10.371 18.953 1.00 20.06 6 ATOM 2384 N LEU B 26 53.922 −8.705 16.329 1.00 18.28 7 ATOM 2385 CA LEU B 26 54.997 −8.468 15.410 1.00 16.76 6 ATOM 2386 C LEU B 26 56.273 −8.010 16.156 1.00 20.96 6 ATOM 2387 O LEU B 26 56.139 −7.157 17.020 1.00 21.27 8 ATOM 2388 CB LEU B 26 54.673 −7.425 14.340 1.00 19.09 6 ATOM 2389 CG LEU B 26 55.816 −6.890 13.487 1.00 19.40 6 ATOM 2390 CD1 LEU B 26 56.464 −7.969 12.603 1.00 21.45 6 ATOM 2391 CD2 LEU B 26 55.320 −5.738 12.604 1.00 22.40 6 ATOM 2392 N VAL B 27 57.396 −8.642 15.874 1.00 20.49 7 ATOM 2393 CA VAL B 27 58.684 −8.136 16.430 1.00 19.53 6 ATOM 2394 C VAL B 27 59.576 −7.694 15.308 1.00 21.55 6 ATOM 2395 O VAL B 27 60.170 −8.516 14.520 1.00 22.20 8 ATOM 2396 CB VAL B 27 59.378 −9.239 17.253 1.00 21.88 6 ATOM 2397 CG1 VAL B 27 60.658 −8.617 17.884 1.00 21.20 6 ATOM 2398 CG2 VAL B 27 58.513 −9.837 18.318 1.00 20.54 6 ATOM 2399 N PRO B 28 59.761 −6.435 14.910 1.00 20.58 7 ATOM 2400 CA PRO B 28 60.557 −5.881 13.878 1.00 21.31 6 ATOM 2401 C PRO B 28 62.068 −5.886 14.202 1.00 24.78 6 ATOM 2402 O PRO B 28 62.428 −5.538 15.336 1.00 26.50 8 ATOM 2403 CB PRO B 28 60.112 −4.424 13.720 1.00 22.66 6 ATOM 2404 CG PRO B 28 58.741 −4.426 14.395 1.00 20.85 6 ATOM 2405 CD PRO B 28 58.946 −5.327 15.578 1.00 20.40 6 ATOM 2406 N THR B 29 62.875 −6.483 13.317 1.00 26.26 7 ATOM 2407 CA THR B 29 64.329 −6.556 13.614 1.00 25.08 6 ATOM 2408 C THR B 29 65.126 −6.328 12.359 1.00 25.98 6 ATOM 2409 O THR B 29 64.643 −6.415 11.228 1.00 23.47 8 ATOM 2410 CB THR B 29 64.820 −7.900 14.201 1.00 26.97 6 ATOM 2411 OG1 THR B 29 65.022 −8.817 13.088 1.00 26.74 8 ATOM 2412 CG2 THR B 29 63.914 −8.579 15.219 1.00 25.95 6 ATOM 2413 N MET B 30 66.471 −6.078 12.560 1.00 25.32 7 ATOM 2414 CA MET B 30 67.357 −5.995 11.415 1.00 26.82 6 ATOM 2415 C MET B 30 68.261 −7.249 11.384 1.00 28.96 6 ATOM 2416 O MET B 30 69.347 −7.183 10.815 1.00 30.56 8 ATOM 2417 CB MET B 30 68.229 −4.738 11.416 1.00 26.43 6 ATOM 2418 CG MET B 30 67.252 −3.504 11.203 1.00 27.24 6 ATOM 2419 SD MET B 30 67.969 −2.187 10.263 1.00 28.19 16 ATOM 2420 CE MET B 30 69.323 −1.713 11.388 1.00 33.08 6 ATOM 2421 N GLY B 31 67.793 −8.340 11.934 1.00 27.82 7 ATOM 2422 CA GLY B 31 68.599 −9.593 11.926 1.00 29.40 6 ATOM 2423 C GLY B 31 69.833 −9.495 12.829 1.00 31.29 6 ATOM 2424 O GLY B 31 69.934 −8.645 13.713 1.00 28.83 8 ATOM 2425 N ASN B 32 70.728 −10.486 12.690 1.00 31.40 7 ATOM 2426 CA ASN B 32 71.923 −10.565 13.552 1.00 33.60 6 ATOM 2427 C ASN B 32 71.454 −10.664 14.982 1.00 30.00 6 ATOM 2428 O ASN B 32 71.870 −9.961 15.906 1.00 32.23 8 ATOM 2429 CB ASN B 32 72.857 −9.379 13.347 1.00 35.71 6 ATOM 2430 CG ASN B 32 74.231 −9.610 13.979 1.00 39.99 6 ATOM 2431 OD1 ASN B 32 74.920 −8.633 14.294 1.00 42.85 8 ATOM 2432 ND2 ASN B 32 74.607 −10.864 14.228 1.00 40.08 7 ATOM 2433 N LEU B 33 70.506 −11.572 15.191 1.00 30.19 7 ATOM 2434 CA LEU B 33 69.833 −11.774 16.449 1.00 29.02 6 ATOM 2435 C LEU B 33 70.684 −12.343 17.566 1.00 35.03 6 ATOM 2436 O LEU B 33 71.521 −13.207 17.312 1.00 36.34 8 ATOM 2437 CB LEU B 33 68.616 −12.717 16.279 1.00 30.07 6 ATOM 2438 CG LEU B 33 67.670 −12.217 15.191 1.00 29.98 6 ATOM 2439 CD1 LEU B 33 66.434 −13.121 15.083 1.00 31.08 6 ATOM 2440 CD2 LEU B 33 67.221 −10.777 15.431 1.00 28.84 6 ATOM 2441 N HIS B 34 70.295 −11.945 18.774 1.00 35.85 7 ATOM 2442 CA HIS B 34 71.004 −12.381 19.965 1.00 39.05 6 ATOM 2443 C HIS B 34 69.976 −12.567 21.067 1.00 37.94 6 ATOM 2444 O HIS B 34 68.762 −12.451 20.791 1.00 37.26 8 ATOM 2445 CB HIS B 34 72.097 −11.404 20.404 1.00 40.15 6 ATOM 2446 CG HIS B 34 71.668 −10.006 20.714 1.00 42.43 6 ATOM 2447 ND1 HIS B 34 70.876 −9.671 21.799 1.00 44.12 7 ATOM 2448 CD2 HIS B 34 71.953 −8.848 20.062 1.00 43.13 6 ATOM 2449 CE1 HIS B 34 70.689 −8.360 21.808 1.00 44.28 6 ATOM 2450 NE2 HIS B 34 71.323 −7.840 20.763 1.00 44.67 7 ATOM 2451 N ASP B 35 70.439 −12.874 22.263 1.00 36.30 7 ATOM 2452 CA ASP B 35 69.531 −13.176 23.352 1.00 38.71 6 ATOM 2453 C ASP B 35 68.539 −12.055 23.649 1.00 38.11 6 ATOM 2454 O ASP B 35 67.448 −12.373 24.116 1.00 38.15 8 ATOM 2455 CB ASP B 35 70.309 −13.480 24.637 1.00 43.89 6 ATOM 2456 CG ASP B 35 71.071 −14.776 24.631 1.00 48.19 6 ATOM 2457 OD1 ASP B 35 71.046 −15.496 23.603 1.00 50.75 8 ATOM 2458 OD2 ASP B 35 71.701 −15.074 25.689 1.00 51.91 8 ATOM 2459 N GLY B 36 68.919 −10.788 23.499 1.00 35.59 7 ATOM 2460 CA GLY B 36 68.007 −9.688 23.778 1.00 33.96 6 ATOM 2461 C GLY B 36 66.844 −9.774 22.751 1.00 32.11 6 ATOM 2462 O GLY B 36 65.738 −9.524 23.235 1.00 30.98 8 ATOM 2463 N HIS B 37 67.149 −10.177 21.521 1.00 31.48 7 ATOM 2464 CA HIS B 37 66.006 −10.322 20.581 1.00 31.68 6 ATOM 2465 C HIS B 37 65.118 −11.479 20.969 1.00 33.06 6 ATOM 2466 O HIS B 37 63.861 −11.440 20.850 1.00 30.99 8 ATOM 2467 CB HIS B 37 66.507 −10.514 19.175 1.00 31.96 6 ATOM 2468 CG HIS B 37 67.366 −9.425 18.643 1.00 34.37 6 ATOM 2469 ND1 HIS B 37 66.888 −8.299 18.005 1.00 37.43 7 ATOM 2470 CD2 HIS B 37 68.714 −9.330 18.624 1.00 34.96 6 ATOM 2471 CE1 HIS B 37 67.890 −7.535 17.580 1.00 35.54 6 ATOM 2472 NE2 HIS B 37 69.003 −8.153 17.962 1.00 39.23 7 ATOM 2473 N MET B 38 65.704 −12.577 21.486 1.00 31.32 7 ATOM 2474 CA MET B 38 64.880 −13.668 22.001 1.00 31.44 6 ATOM 2475 C MET B 38 63.959 −13.252 23.115 1.00 29.66 6 ATOM 2476 O MET B 38 62.851 −13.809 23.253 1.00 28.40 8 ATOM 2477 CB MET B 38 65.799 −14.827 22.487 1.00 34.21 6 ATOM 2478 CG MET B 38 66.423 −15.620 21.375 1.00 35.15 6 ATOM 2479 SD MET B 38 65.631 −15.970 19.832 1.00 35.12 16 ATOM 2480 CE MET B 38 66.123 −14.628 18.770 1.00 36.33 6 ATOM 2481 N LYS B 39 64.228 −12.300 23.996 1.00 29.09 7 ATOM 2482 CA LYS B 39 63.368 −11.857 25.065 1.00 26.18 6 ATOM 2483 C LYS B 39 62.142 −11.078 24.470 1.00 25.41 6 ATOM 2484 O LYS B 39 61.042 −11.228 24.964 1.00 26.08 8 ATOM 2485 CB LYS B 39 64.048 −10.935 26.076 1.00 27.75 6 ATOM 2486 CG LYS B 39 63.195 −10.551 27.262 1.00 27.45 6 ATOM 2487 CD LYS B 39 64.031 −9.643 28.216 1.00 30.13 6 ATOM 2488 CE LYS B 39 63.142 −9.261 29.377 1.00 29.21 6 ATOM 2489 NZ LYS B 39 63.883 −8.413 30.361 1.00 32.36 7 ATOM 2490 N LEU B 40 62.394 −10.379 23.402 1.00 26.07 7 ATOM 2491 CA LEU B 40 61.256 −9.741 22.709 1.00 25.52 6 ATOM 2492 C LEU B 40 60.254 −10.805 22.220 1.00 25.72 6 ATOM 2493 O LEU B 40 59.055 −10.609 22.293 1.00 23.50 8 ATOM 2494 CB LEU B 40 61.702 −8.954 21.497 1.00 26.47 6 ATOM 2495 CG LEU B 40 62.739 −7.859 21.758 1.00 30.07 6 ATOM 2496 CD1 LEU B 40 63.073 −7.128 20.474 1.00 31.00 6 ATOM 2497 CD2 LEU B 40 62.237 −6.905 22.832 1.00 30.41 6 ATOM 2498 N VAL B 41 60.844 −11.842 21.611 1.00 25.04 7 ATOM 2499 CA VAL B 41 59.995 −12.936 21.065 1.00 24.43 6 ATOM 2500 C VAL B 41 59.235 −13.579 22.162 1.00 23.84 6 ATOM 2501 O VAL B 41 58.037 −13.868 22.103 1.00 23.75 8 ATOM 2502 CB VAL B 41 60.893 −13.922 20.289 1.00 24.40 6 ATOM 2503 CG1 VAL B 41 60.057 −15.140 19.914 1.00 24.57 6 ATOM 2504 CG2 VAL B 41 61.496 −13.337 19.019 1.00 25.66 6 ATOM 2505 N ASP B 42 59.826 −13.850 23.376 1.00 25.85 7 ATOM 2506 CA ASP B 42 59.130 −14.426 24.480 1.00 26.19 6 ATOM 2507 C ASP B 42 57.994 −13.543 24.981 1.00 28.20 6 ATOM 2508 O ASP B 42 56.910 −14.030 25.341 1.00 27.55 8 ATOM 2509 CB ASP B 42 60.131 −14.709 25.659 1.00 29.50 6 ATOM 2510 CG ASP B 42 61.118 −15.822 25.377 1.00 32.71 6 ATOM 2511 OD1 ASP B 42 61.051 −16.616 24.419 1.00 33.03 8 ATOM 2512 OD2 ASP B 42 62.135 −15.893 26.160 1.00 33.67 8 ATOM 2513 N GLU B 43 58.205 −12.216 24.957 1.00 26.23 7 ATOM 2514 CA GLU B 43 57.130 −11.321 25.355 1.00 27.21 6 ATOM 2515 C GLU B 43 55.973 −11.339 24.327 1.00 24.30 6 ATOM 2516 O GLU B 43 54.809 −11.340 24.709 1.00 24.66 8 ATOM 2517 CB GLU B 43 57.676 −9.912 25.475 1.00 30.67 6 ATOM 2518 CG GLU B 43 56.740 −8.904 26.130 1.00 36.81 6 ATOM 2519 CD GLU B 43 56.445 −9.257 27.585 1.00 40.25 6 ATOM 2520 OE1 GLU B 43 57.347 −9.847 28.236 1.00 44.07 8 ATOM 2521 OE2 GLU B 43 55.348 −8.999 28.121 1.00 40.92 8 ATOM 2522 N ALA B 44 56.324 −11.466 23.083 1.00 26.35 7 ATOM 2523 CA ALA B 44 55.321 −11.474 21.969 1.00 23.41 6 ATOM 2524 C ALA B 44 54.526 −12.754 22.079 1.00 26.63 6 ATOM 2525 O ALA B 44 53.287 −12.728 22.074 1.00 26.61 8 ATOM 2526 CB ALA B 44 56.007 −11.299 20.651 1.00 25.41 6 ATOM 2527 N LYS B 45 55.209 −13.882 22.329 1.00 27.34 7 ATOM 2528 CA LYS B 45 54.542 −15.169 22.501 1.00 29.71 6 ATOM 2529 C LYS B 45 53.589 −15.160 23.659 1.00 28.45 6 ATOM 2530 O LYS B 45 52.559 −15.805 23.717 1.00 28.18 8 ATOM 2531 CB LYS B 45 55.537 −16.322 22.783 1.00 32.90 6 ATOM 2532 CG LYS B 45 56.368 −16.726 21.588 1.00 38.80 6 ATOM 2533 CD LYS B 45 57.724 −17.301 21.961 1.00 43.49 6 ATOM 2534 CE LYS B 45 57.757 −18.398 23.004 1.00 46.00 6 ATOM 2535 NZ LYS B 45 59.077 −18.396 23.727 1.00 47.62 7 ATOM 2536 N ALA B 46 53.935 −14.446 24.748 1.00 27.58 7 ATOM 2537 CA ALA B 46 53.076 −14.389 25.900 1.00 27.60 6 ATOM 2538 C ALA B 46 51.831 −13.527 25.751 1.00 28.91 6 ATOM 2539 O ALA B 46 50.905 −13.633 26.549 1.00 30.19 8 ATOM 2540 CB ALA B 46 53.882 −13.818 27.097 1.00 28.29 6 ATOM 2541 N ARG B 47 51.754 −12.657 24.741 1.00 26.88 7 ATOM 2542 CA ARG B 47 50.691 −11.719 24.586 1.00 25.76 6 ATOM 2543 C ARG B 47 49.781 −11.972 23.373 1.00 23.01 6 ATOM 2544 O ARG B 47 48.813 −11.243 23.291 1.00 23.89 8 ATOM 2545 CB ARG B 47 51.345 −10.312 24.433 1.00 24.92 6 ATOM 2546 CG ARG B 47 51.975 −9.858 25.800 1.00 27.22 6 ATOM 2547 CD ARG B 47 52.755 −8.575 25.491 1.00 29.69 6 ATOM 2548 NE ARG B 47 53.415 −7.966 26.670 1.00 34.33 7 ATOM 2549 CZ ARG B 47 52.861 −6.966 27.358 1.00 35.85 6 ATOM 2550 NH1 ARG B 47 51.680 −6.442 27.073 1.00 35.22 7 ATOM 2551 NH2 ARG B 47 53.555 −6.467 28.392 1.00 37.54 7 ATOM 2552 N ALA B 48 50.203 −12.899 22.529 1.00 23.33 7 ATOM 2553 CA ALA B 48 49.413 −13.114 21.284 1.00 23.32 6 ATOM 2554 C ALA B 48 49.405 −14.574 20.933 1.00 26.45 6 ATOM 2555 O ALA B 48 50.224 −15.356 21.466 1.00 24.59 8 ATOM 2556 CB ALA B 48 50.059 −12.332 20.168 1.00 23.24 6 ATOM 2557 N ASP B 49 48.547 −15.010 20.004 1.00 24.54 7 ATOM 2558 CA ASP B 49 48.537 −16.394 19.594 1.00 24.90 6 ATOM 2559 C ASP B 49 49.677 −16.770 18.689 1.00 24.42 6 ATOM 2560 O ASP B 49 50.254 −17.869 18.668 1.00 26.07 8 ATOM 2561 CB ASP B 49 47.237 −16.656 18.803 1.00 26.28 6 ATOM 2562 CG ASP B 49 45.979 −16.417 19.627 1.00 30.04 6 ATOM 2563 OD1 ASP B 49 45.977 −16.990 20.754 1.00 32.57 8 ATOM 2564 OD2 ASP B 49 45.038 −15.712 19.183 1.00 30.75 8 ATOM 2565 N VAL B 50 50.004 −15.842 17.792 1.00 20.95 7 ATOM 2566 CA VAL B 50 50.980 −15.998 16.747 1.00 20.87 6 ATOM 2567 C VAL B 50 52.014 −14.905 16.734 1.00 20.83 6 ATOM 2568 O VAL B 50 51.742 −13.704 16.973 1.00 20.70 8 ATOM 2569 CB VAL B 50 50.241 −16.031 15.369 1.00 22.53 6 ATOM 2570 CG1 VAL B 50 51.112 −15.780 14.170 1.00 26.09 6 ATOM 2571 CG2 VAL B 50 49.536 −17.393 15.199 1.00 25.40 6 ATOM 2572 N VAL B 51 53.286 −15.325 16.567 1.00 19.42 7 ATOM 2573 CA VAL B 51 54.373 −14.336 16.498 1.00 22.20 6 ATOM 2574 C VAL B 51 54.975 −14.279 15.113 1.00 22.35 6 ATOM 2575 O VAL B 51 55.400 −15.274 14.488 1.00 23.37 8 ATOM 2576 CB VAL B 51 55.498 −14.618 17.516 1.00 23.80 6 ATOM 2577 CG1 VAL B 51 56.616 −13.574 17.449 1.00 24.48 6 ATOM 2578 CG2 VAL B 51 54.855 −14.682 18.910 1.00 28.00 6 ATOM 2579 N VAL B 52 55.108 −13.080 14.590 1.00 18.68 7 ATOM 2580 CA VAL B 52 55.734 −12.772 13.322 1.00 17.55 6 ATOM 2581 C VAL B 52 57.014 −11.980 13.623 1.00 21.15 6 ATOM 2582 O VAL B 52 56.930 −10.957 14.319 1.00 19.41 8 ATOM 2583 CB VAL B 52 54.885 −11.936 12.341 1.00 19.87 6 ATOM 2584 CG1 VAL B 52 55.613 −11.467 11.107 1.00 19.90 6 ATOM 2585 CG2 VAL B 52 53.651 −12.759 11.943 1.00 20.31 6 ATOM 2586 N VAL B 53 58.150 −12.469 13.104 1.00 20.72 7 ATOM 2587 CA VAL B 53 59.396 −11.698 13.267 1.00 20.35 6 ATOM 2588 C VAL B 53 59.854 −11.261 11.925 1.00 22.26 6 ATOM 2589 O VAL B 53 59.933 −12.026 10.948 1.00 23.47 8 ATOM 2590 CB VAL B 53 60.505 −12.545 13.977 1.00 20.44 6 ATOM 2591 CG1 VAL B 53 61.791 −11.700 14.053 1.00 22.35 6 ATOM 2592 CG2 VAL B 53 60.059 −13.004 15.346 1.00 22.26 6 ATOM 2593 N SER B 54 60.144 −9.957 11.694 1.00 20.14 7 ATOM 2594 CA SER B 54 60.629 −9.453 10.425 1.00 20.53 6 ATOM 2595 C SER B 54 62.157 −9.208 10.601 1.00 23.03 6 ATOM 2596 O SER B 54 62.594 −8.867 11.697 1.00 23.22 8 ATOM 2597 CB SER B 54 59.973 −8.182 9.883 1.00 24.56 6 ATOM 2598 OG SER B 54 60.079 −7.161 10.861 1.00 24.52 8 ATOM 2599 N ILE B 55 62.804 −9.615 9.537 1.00 25.11 7 ATOM 2600 CA ILE B 55 64.289 −9.443 9.508 1.00 23.93 6 ATOM 2601 C ILE B 55 64.589 −8.756 8.220 1.00 22.42 6 ATOM 2602 O ILE B 55 64.333 −9.214 7.082 1.00 23.75 8 ATOM 2603 CB ILE B 55 65.017 −10.788 9.599 1.00 25.95 6 ATOM 2604 CG1 ILE B 55 64.888 −11.494 10.920 1.00 25.74 6 ATOM 2605 CG2 ILE B 55 66.512 −10.480 9.307 1.00 26.43 6 ATOM 2606 CD1 ILE B 55 65.315 −12.955 10.805 1.00 29.38 6 ATOM 2607 N PHE B 56 65.039 −7.469 8.273 1.00 23.02 7 ATOM 2608 CA PHE B 56 65.225 −6.624 7.153 1.00 24.66 6 ATOM 2609 C PHE B 56 66.202 −5.465 7.454 1.00 26.79 6 ATOM 2610 O PHE B 56 65.937 −4.712 8.392 1.00 26.50 8 ATOM 2611 CB PHE B 56 63.878 −6.011 6.668 1.00 22.93 6 ATOM 2612 CG PHE B 56 64.081 −5.130 5.476 1.00 24.37 6 ATOM 2613 CD1 PHE B 56 64.570 −5.602 4.262 1.00 25.67 6 ATOM 2614 CD2 PHE B 56 63.711 −3.781 5.549 1.00 23.80 6 ATOM 2615 CE1 PHE B 56 64.765 −4.758 3.193 1.00 25.30 6 ATOM 2616 CE2 PHE B 56 63.882 −2.969 4.441 1.00 25.84 6 ATOM 2617 CZ PHE B 56 64.399 −3.429 3.249 1.00 27.27 6 ATOM 2618 N VAL B 57 67.330 −5.512 6.717 1.00 28.13 7 ATOM 2619 CA VAL B 57 68.347 −4.471 7.001 1.00 27.59 6 ATOM 2620 C VAL B 57 67.968 −3.357 6.089 1.00 26.50 6 ATOM 2621 O VAL B 57 68.047 −3.404 4.871 1.00 28.47 8 ATOM 2622 CB VAL B 57 69.787 −5.034 6.846 1.00 28.54 6 ATOM 2623 CG1 VAL B 57 70.795 −3.915 7.235 1.00 30.14 6 ATOM 2624 CG2 VAL B 57 70.028 −6.232 7.674 1.00 27.80 6 ATOM 2625 N ASN B 58 67.280 −2.367 6.723 1.00 27.33 7 ATOM 2626 CA ASN B 58 66.643 −1.277 5.989 1.00 28.47 6 ATOM 2627 C ASN B 58 67.589 −0.208 5.529 1.00 28.30 6 ATOM 2628 O ASN B 58 68.068 0.587 6.350 1.00 29.87 8 ATOM 2629 CB ASN B 58 65.608 −0.711 7.004 1.00 27.68 6 ATOM 2630 CG ASN B 58 64.919 0.542 6.507 1.00 24.26 6 ATOM 2631 OD1 ASN B 58 64.739 0.717 5.301 1.00 26.55 8 ATOM 2632 ND2 ASN B 58 64.487 1.392 7.445 1.00 24.78 7 ATOM 2633 N PRO B 59 67.828 −0.063 4.251 1.00 32.20 7 ATOM 2634 CA PRO B 59 68.766 0.929 3.749 1.00 32.85 6 ATOM 2635 C PRO B 59 68.415 2.336 4.177 1.00 35.54 6 ATOM 2636 O PRO B 59 69.298 3.191 4.360 1.00 33.70 8 ATOM 2637 CB PRO B 59 68.703 0.729 2.239 1.00 36.08 6 ATOM 2638 CG PRO B 59 68.404 −0.761 2.113 1.00 35.06 6 ATOM 2639 CD PRO B 59 67.336 −0.957 3.170 1.00 34.20 6 ATOM 2640 N MET B 60 67.111 2.642 4.360 1.00 34.39 7 ATOM 2641 CA MET B 60 66.683 3.994 4.699 1.00 36.32 6 ATOM 2642 C MET B 60 67.197 4.523 6.022 1.00 37.35 6 ATOM 2643 O MET B 60 67.169 5.772 6.239 1.00 38.05 8 ATOM 2644 CB MET B 60 65.148 4.088 4.790 1.00 37.91 6 ATOM 2645 CG MET B 60 64.450 4.720 3.624 1.00 39.92 6 ATOM 2646 SD MET B 60 62.934 5.666 4.060 1.00 39.02 16 ATOM 2647 CE MET B 60 61.890 5.076 2.719 1.00 40.24 6 ATOM 2648 N GLN B 61 67.520 3.632 6.950 1.00 36.15 7 ATOM 2649 CA GLN B 61 67.973 4.079 8.262 1.00 37.72 6 ATOM 2650 C GLN B 61 69.493 3.884 8.375 1.00 39.87 6 ATOM 2651 O GLN B 61 70.042 3.727 9.476 1.00 42.79 8 ATOM 2652 CB GLN B 61 67.179 3.390 9.361 1.00 35.80 6 ATOM 2653 CG GLN B 61 67.540 1.949 9.681 1.00 32.41 6 ATOM 2654 CD GLN B 61 66.514 1.303 10.572 1.00 29.81 6 ATOM 2655 OE1 GLN B 61 65.349 0.972 10.194 1.00 28.50 8 ATOM 2656 NE2 GLN B 61 66.860 0.939 11.787 1.00 27.42 7 ATOM 2657 N PHE B 62 70.210 3.961 7.244 1.00 39.42 7 ATOM 2658 CA PHE B 62 71.665 3.901 7.241 1.00 40.52 6 ATOM 2659 C PHE B 62 72.216 5.205 6.643 1.00 43.48 6 ATOM 2660 O PHE B 62 71.742 5.679 5.613 1.00 41.80 8 ATOM 2661 CB PHE B 62 72.285 2.727 6.462 1.00 39.44 6 ATOM 2662 CG PHE B 62 72.261 1.476 7.310 1.00 38.25 6 ATOM 2663 CD1 PHE B 62 71.094 0.697 7.350 1.00 37.73 6 ATOM 2664 CD2 PHE B 62 73.329 1.085 8.076 1.00 37.32 6 ATOM 2665 CE1 PHE B 62 71.053 −0.422 8.157 1.00 37.14 6 ATOM 2666 CE2 PHE B 62 73.294 −0.044 8.870 1.00 36.89 6 ATOM 2667 CZ PHE B 62 72.145 −0.825 8.902 1.00 37.49 6 ATOM 2668 N ASP B 63 73.267 5.723 7.257 1.00 48.37 7 ATOM 2669 CA ASP B 63 73.887 6.980 6.816 1.00 51.97 6 ATOM 2670 C ASP B 63 74.709 6.872 5.539 1.00 53.02 6 ATOM 2671 O ASP B 63 74.642 7.765 4.679 1.00 53.58 8 ATOM 2672 CB ASP B 63 74.800 7.511 7.922 1.00 53.54 6 ATOM 2673 CG ASP B 63 74.087 7.668 9.251 1.00 55.47 6 ATOM 2674 OD1 ASP B 63 72.832 7.712 9.265 1.00 57.99 8 ATOM 2675 OD2 ASP B 63 74.767 7.751 10.294 1.00 56.33 8 ATOM 2676 N ARG B 64 75.521 5.830 5.420 1.00 52.77 7 ATOM 2677 CA ARG B 64 76.344 5.697 4.211 1.00 54.08 6 ATOM 2678 C ARG B 64 76.323 4.250 3.759 1.00 54.41 6 ATOM 2679 O ARG B 64 76.037 3.392 4.582 1.00 53.32 8 ATOM 2680 CB ARG B 64 77.758 6.205 4.486 1.00 53.78 6 ATOM 2681 N PRO B 65 76.658 3.987 2.505 1.00 56.79 7 ATOM 2682 CA PRO B 65 76.654 2.637 1.974 1.00 57.90 6 ATOM 2683 C PRO B 65 77.533 1.632 2.682 1.00 59.54 6 ATOM 2684 O PRO B 65 77.159 0.456 2.659 1.00 59.29 8 ATOM 2685 CB PRO B 65 77.123 2.790 0.528 1.00 58.01 6 ATOM 2686 CG PRO B 65 77.017 4.235 0.201 1.00 58.02 6 ATOM 2687 CD PRO B 65 77.011 5.007 1.489 1.00 57.36 6 ATOM 2688 N GLU B 66 78.651 1.990 3.291 1.00 60.73 7 ATOM 2689 CA GLU B 66 79.545 1.029 3.926 1.00 60.74 6 ATOM 2690 C GLU B 66 78.996 0.590 5.268 1.00 58.41 6 ATOM 2691 O GLU B 66 79.184 −0.554 5.672 1.00 59.32 8 ATOM 2692 CB GLU B 66 80.949 1.612 4.114 1.00 63.95 6 ATOM 2693 CG GLU B 66 81.554 2.085 2.807 1.00 67.09 6 ATOM 2694 CD GLU B 66 81.129 3.469 2.387 1.00 69.60 6 ATOM 2695 OE1 GLU B 66 80.077 4.027 2.774 1.00 71.11 8 ATOM 2696 OE2 GLU B 66 81.873 4.122 1.612 1.00 71.37 8 ATOM 2697 N ASP B 67 78.271 1.521 5.890 1.00 55.22 7 ATOM 2698 CA ASP B 67 77.618 1.142 7.151 1.00 53.44 6 ATOM 2699 C ASP B 67 76.586 0.068 6.773 1.00 49.67 6 ATOM 2700 O ASP B 67 76.505 −0.978 7.418 1.00 47.57 8 ATOM 2701 CB ASP B 67 77.109 2.400 7.818 1.00 55.45 6 ATOM 2702 CG ASP B 67 78.226 3.389 8.134 1.00 58.05 6 ATOM 2703 OD1 ASP B 67 79.352 3.283 7.602 1.00 58.16 8 ATOM 2704 OD2 ASP B 67 77.993 4.307 8.954 1.00 58.74 8 ATOM 2705 N LEU B 68 75.906 0.243 5.640 1.00 47.47 7 ATOM 2706 CA LEU B 68 74.908 −0.706 5.170 1.00 45.94 6 ATOM 2707 C LEU B 68 75.575 −2.002 4.715 1.00 46.59 6 ATOM 2708 O LEU B 68 75.241 −3.082 5.201 1.00 47.70 8 ATOM 2709 CB LEU B 68 74.066 −0.198 4.001 1.00 44.25 6 ATOM 2710 CG LEU B 68 72.989 −1.184 3.489 1.00 42.50 6 ATOM 2711 CD1 LEU B 68 72.064 −1.563 4.634 1.00 40.69 6 ATOM 2712 CD2 LEU B 68 72.214 −0.620 2.317 1.00 42.43 6 ATOM 2713 N ALA B 69 76.513 −1.866 3.793 1.00 46.99 7 ATOM 2714 CA ALA B 69 77.238 −3.024 3.259 1.00 47.49 6 ATOM 2715 C ALA B 69 77.930 −3.829 4.337 1.00 46.64 6 ATOM 2716 O ALA B 69 77.913 −5.072 4.256 1.00 48.02 8 ATOM 2717 CB ALA B 69 78.258 −2.532 2.235 1.00 48.47 6 ATOM 2718 N ARG B 70 78.475 −3.201 5.370 1.00 45.74 7 ATOM 2719 CA ARG B 70 79.158 −3.961 6.411 1.00 44.24 6 ATOM 2720 C ARG B 70 78.246 −4.487 7.495 1.00 44.00 6 ATOM 2721 O ARG B 70 78.700 −5.308 8.281 1.00 41.15 8 ATOM 2722 CB ARG B 70 80.247 −3.071 7.038 1.00 46.62 6 ATOM 2723 N TYR B 71 76.966 −4.108 7.573 1.00 41.84 7 ATOM 2724 CA TYR B 71 76.076 −4.624 8.609 1.00 39.35 6 ATOM 2725 C TYR B 71 75.935 −6.141 8.508 1.00 37.54 6 ATOM 2726 O TYR B 71 75.788 −6.673 7.410 1.00 37.39 8 ATOM 2727 CB TYR B 71 74.712 −3.919 8.487 1.00 38.73 6 ATOM 2728 CG TYR B 71 73.927 −4.054 9.778 1.00 36.95 6 ATOM 2729 CD1 TYR B 71 74.099 −3.155 10.806 1.00 34.97 6 ATOM 2730 CD2 TYR B 71 72.993 −5.079 9.946 1.00 35.71 6 ATOM 2731 CE1 TYR B 71 73.405 −3.260 12.004 1.00 35.01 6 ATOM 2732 CE2 TYR B 71 72.287 −5.192 11.109 1.00 33.37 6 ATOM 2733 CZ TYR B 71 72.462 −4.292 12.119 1.00 34.69 6 ATOM 2734 OH TYR B 71 71.765 −4.407 13.290 1.00 34.77 8 ATOM 2735 N PRO B 72 75.985 −6.835 9.625 1.00 37.73 7 ATOM 2736 CA PRO B 72 76.030 −8.293 9.644 1.00 40.09 6 ATOM 2737 C PRO B 72 74.756 −8.966 9.194 1.00 42.74 6 ATOM 2738 O PRO B 72 73.697 −8.753 9.783 1.00 42.94 8 ATOM 2739 CB PRO B 72 76.369 −8.681 11.080 1.00 39.27 6 ATOM 2740 CG PRO B 72 76.366 −7.442 11.876 1.00 39.73 6 ATOM 2741 CD PRO B 72 76.222 −6.266 10.967 1.00 37.89 6 ATOM 2742 N ARG B 73 74.856 −9.773 8.147 1.00 42.53 7 ATOM 2743 CA ARG B 73 73.687 −10.492 7.639 1.00 43.36 6 ATOM 2744 C ARG B 73 73.881 −11.945 7.992 1.00 43.07 6 ATOM 2745 O ARG B 73 74.875 −12.526 7.534 1.00 42.68 8 ATOM 2746 CB ARG B 73 73.524 −10.225 6.143 1.00 45.53 6 ATOM 2747 CG ARG B 73 73.306 −8.700 5.962 1.00 48.13 6 ATOM 2748 CD ARG B 73 72.868 −8.393 4.559 1.00 49.65 6 ATOM 2749 NE ARG B 73 72.537 −7.021 4.268 1.00 51.16 7 ATOM 2750 CZ ARG B 73 73.255 −5.930 4.486 1.00 51.88 6 ATOM 2751 NH1 ARG B 73 74.449 −5.968 5.071 1.00 53.24 7 ATOM 2752 NH2 ARG B 73 72.779 −4.755 4.085 1.00 51.96 7 ATOM 2753 N THR B 74 73.054 −12.505 8.869 1.00 40.78 7 ATOM 2754 CA THR B 74 73.184 −13.870 9.338 1.00 38.76 6 ATOM 2755 C THR B 74 71.806 −14.564 9.373 1.00 36.02 6 ATOM 2756 O THR B 74 71.381 −15.074 10.395 1.00 35.74 8 ATOM 2757 CB THR B 74 73.825 −13.949 10.726 1.00 39.81 6 ATOM 2758 OG1 THR B 74 72.965 −13.304 11.686 1.00 41.92 8 ATOM 2759 CG2 THR B 74 75.176 −13.231 10.872 1.00 39.68 6 ATOM 2760 N LEU B 75 71.163 −14.648 8.241 1.00 38.12 7 ATOM 2761 CA LEU B 75 69.795 −15.148 8.140 1.00 38.95 6 ATOM 2762 C LEU B 75 69.657 −16.574 8.644 1.00 39.45 6 ATOM 2763 O LEU B 75 68.791 −16.843 9.478 1.00 37.24 8 ATOM 2764 CB LEU B 75 69.269 −15.024 6.693 1.00 41.95 6 ATOM 2765 CG LEU B 75 67.785 −15.355 6.505 1.00 42.42 6 ATOM 2766 CD1 LEU B 75 66.907 −14.527 7.453 1.00 43.76 6 ATOM 2767 CD2 LEU B 75 67.332 −15.146 5.070 1.00 42.41 6 ATOM 2768 N GLN B 76 70.525 −17.509 8.187 1.00 39.28 7 ATOM 2769 CA GLN B 76 70.400 −18.884 8.667 1.00 39.73 6 ATOM 2770 C GLN B 76 70.476 −18.965 10.181 1.00 36.54 6 ATOM 2771 O GLN B 76 69.671 −19.700 10.759 1.00 35.73 8 ATOM 2772 CB GLN B 76 71.477 −19.872 8.150 1.00 42.75 6 ATOM 2773 CG GLN B 76 71.375 −21.209 8.897 1.00 45.19 6 ATOM 2774 CD GLN B 76 72.464 −22.227 8.683 1.00 48.00 6 ATOM 2775 OE1 GLN B 76 72.386 −23.355 9.236 1.00 51.20 8 ATOM 2776 NE2 GLN B 76 73.482 −21.896 7.921 1.00 46.67 7 ATOM 2777 N GLU B 77 71.442 −18.317 10.808 1.00 33.90 7 ATOM 2778 CA GLU B 77 71.585 −18.356 12.259 1.00 33.25 6 ATOM 2779 C GLU B 77 70.408 −17.708 13.013 1.00 32.48 6 ATOM 2780 O GLU B 77 69.960 −18.170 14.072 1.00 31.46 8 ATOM 2781 CB GLU B 77 72.885 −17.636 12.627 1.00 33.79 6 ATOM 2782 N ASP B 78 69.915 −16.625 12.388 1.00 32.55 7 ATOM 2783 CA ASP B 78 68.738 −15.937 12.973 1.00 30.24 6 ATOM 2784 C ASP B 78 67.576 −16.964 12.993 1.00 28.55 6 ATOM 2785 O ASP B 78 66.981 −17.174 14.032 1.00 29.32 8 ATOM 2786 CB ASP B 78 68.337 −14.697 12.209 1.00 31.08 6 ATOM 2787 CG ASP B 78 69.331 −13.551 12.195 1.00 34.64 6 ATOM 2788 OD1 ASP B 78 70.144 −13.494 13.151 1.00 37.80 8 ATOM 2789 OD2 ASP B 78 69.328 −12.744 11.228 1.00 36.82 8 ATOM 2790 N CYS B 79 67.355 −17.543 11.825 1.00 30.19 7 ATOM 2791 CA CYS B 79 66.231 −18.500 11.625 1.00 33.57 6 ATOM 2792 C CYS B 79 66.327 −19.720 12.495 1.00 35.51 6 ATOM 2793 O CYS B 79 65.350 −20.136 13.149 1.00 34.66 8 ATOM 2794 CB CYS B 79 66.184 −18.792 10.132 1.00 33.80 6 ATOM 2795 SG CYS B 79 65.381 −17.456 9.190 1.00 37.92 16 ATOM 2796 N GLU B 80 67.543 −20.281 12.707 1.00 36.68 7 ATOM 2797 CA GLU B 80 67.692 −21.347 13.691 1.00 35.97 6 ATOM 2798 C GLU B 80 67.370 −20.883 15.088 1.00 33.68 6 ATOM 2799 O GLU B 80 66.764 −21.625 15.883 1.00 34.88 8 ATOM 2800 CB GLU B 80 69.130 −21.906 13.660 1.00 36.66 6 ATOM 2801 N LYS B 81 67.668 −19.638 15.520 1.00 34.02 7 ATOM 2802 CA LYS B 81 67.277 −19.253 16.875 1.00 31.36 6 ATOM 2803 C LYS B 81 65.756 −19.047 17.017 1.00 30.38 6 ATOM 2804 O LYS B 81 65.183 −19.326 18.068 1.00 29.64 8 ATOM 2805 CB LYS B 81 67.967 −17.965 17.314 1.00 35.26 6 ATOM 2806 CG LYS B 81 69.451 −18.114 17.566 1.00 37.30 6 ATOM 2807 CD LYS B 81 70.118 −16.744 17.730 1.00 39.14 6 ATOM 2808 CE LYS B 81 71.635 −17.011 17.782 1.00 41.26 6 ATOM 2809 NZ LYS B 81 72.310 −15.733 18.142 1.00 43.00 7 ATOM 2810 N LEU B 82 65.158 −18.495 15.965 1.00 30.34 7 ATOM 2811 CA LEU B 82 63.700 −18.248 16.019 1.00 30.06 6 ATOM 2812 C LEU B 82 62.914 −19.540 16.028 1.00 32.53 6 ATOM 2813 O LEU B 82 61.880 −19.695 16.694 1.00 32.69 8 ATOM 2814 CB LEU B 82 63.335 −17.328 14.845 1.00 30.48 6 ATOM 2815 CG LEU B 82 63.981 −15.924 14.936 1.00 28.69 6 ATOM 2816 CD1 LEU B 82 63.820 −15.222 13.603 1.00 25.14 6 ATOM 2817 CD2 LEU B 82 63.412 −15.105 16.103 1.00 28.77 6 ATOM 2818 N ASN B 83 63.438 −20.549 15.323 1.00 33.22 7 ATOM 2819 CA ASN B 83 62.748 −21.849 15.282 1.00 36.28 6 ATOM 2820 C ASN B 83 62.747 −22.507 16.648 1.00 36.28 6 ATOM 2821 O ASN B 83 61.735 −23.043 17.139 1.00 35.49 8 ATOM 2822 CB ASN B 83 63.419 −22.656 14.181 1.00 39.05 6 ATOM 2823 CG ASN B 83 62.717 −23.983 13.943 1.00 42.41 6 ATOM 2824 OD1 ASN B 83 63.382 −25.000 14.194 1.00 45.42 8 ATOM 2825 ND2 ASN B 83 61.474 −23.962 13.533 1.00 41.68 7 ATOM 2826 N LYS B 84 63.820 −22.351 17.437 1.00 37.37 7 ATOM 2827 CA LYS B 84 63.850 −22.927 18.780 1.00 39.89 6 ATOM 2828 C LYS B 84 62.942 −22.200 19.747 1.00 40.11 6 ATOM 2829 O LYS B 84 62.533 −22.693 20.801 1.00 40.80 8 ATOM 2830 CB LYS B 84 65.305 −22.932 19.291 1.00 39.81 6 ATOM 2831 N ARG B 85 62.590 −20.942 19.425 1.00 40.09 7 ATOM 2832 CA ARG B 85 61.718 −20.125 20.235 1.00 39.63 6 ATOM 2833 C ARG B 85 60.260 −20.305 19.812 1.00 40.59 6 ATOM 2834 O ARG B 85 59.373 −19.647 20.334 1.00 42.54 8 ATOM 2835 CB ARG B 85 62.093 −18.647 20.134 1.00 40.48 6 ATOM 2836 CG ARG B 85 62.052 −17.972 21.510 1.00 41.38 6 ATOM 2837 CD ARG B 85 63.336 −18.317 22.253 1.00 42.99 6 ATOM 2838 NE ARG B 85 63.380 −17.724 23.588 1.00 42.49 7 ATOM 2839 CZ ARG B 85 64.475 −17.764 24.342 1.00 43.47 6 ATOM 2840 NH1 ARG B 85 64.483 −17.233 25.553 1.00 42.44 7 ATOM 2841 NH2 ARG B 85 65.570 −18.361 23.872 1.00 44.83 7 ATOM 2842 N LYS B 86 60.041 −21.151 18.827 1.00 39.06 7 ATOM 2843 CA LYS B 86 58.702 −21.492 18.348 1.00 38.48 6 ATOM 2844 C LYS B 86 57.996 −20.296 17.712 1.00 36.35 6 ATOM 2845 O LYS B 86 56.785 −20.127 17.808 1.00 34.81 8 ATOM 2846 CB LYS B 86 57.903 −22.087 19.511 1.00 39.68 6 ATOM 2847 N VAL B 87 58.751 −19.515 16.953 1.00 33.22 7 ATOM 2848 CA VAL B 87 58.133 −18.416 16.204 1.00 29.42 6 ATOM 2849 C VAL B 87 57.340 −18.986 15.051 1.00 30.11 6 ATOM 2850 O VAL B 87 57.704 −19.959 14.359 1.00 29.33 8 ATOM 2851 CB VAL B 87 59.267 −17.508 15.732 1.00 27.19 6 ATOM 2852 CG1 VAL B 87 58.859 −16.637 14.581 1.00 28.11 6 ATOM 2853 CG2 VAL B 87 59.756 −16.644 16.909 1.00 28.45 6 ATOM 2854 N ASP B 88 56.179 −18.408 14.740 1.00 27.32 7 ATOM 2855 CA ASP B 88 55.356 −18.963 13.667 1.00 26.78 6 ATOM 2856 C ASP B 88 55.780 −18.589 12.285 1.00 26.80 6 ATOM 2857 O ASP B 88 55.687 −19.415 11.342 1.00 26.44 8 ATOM 2858 CB ASP B 88 53.895 −18.488 13.889 1.00 29.04 6 ATOM 2859 CG ASP B 88 53.482 −18.856 15.298 1.00 30.71 6 ATOM 2860 OD1 ASP B 88 52.991 −20.020 15.427 1.00 32.60 8 ATOM 2861 OD2 ASP B 88 53.717 −18.147 16.323 1.00 30.59 8 ATOM 2862 N LEU B 89 56.204 −17.356 12.062 1.00 23.49 7 ATOM 2863 CA LEU B 89 56.498 −16.854 10.756 1.00 23.51 6 ATOM 2864 C LEU B 89 57.676 −15.880 10.729 1.00 23.91 6 ATOM 2865 O LEU B 89 57.609 −14.975 11.552 1.00 24.58 8 ATOM 2866 CB LEU B 89 55.236 −16.101 10.292 1.00 26.12 6 ATOM 2867 CG LEU B 89 55.179 −15.845 8.823 1.00 29.47 6 ATOM 2868 CD1 LEU B 89 53.725 −15.783 8.333 1.00 31.30 6 ATOM 2869 CD2 LEU B 89 55.883 −14.542 8.494 1.00 32.84 6 ATOM 2870 N VAL B 90 58.629 −15.971 9.842 1.00 23.43 7 ATOM 2871 CA VAL B 90 59.716 −15.006 9.714 1.00 23.35 6 ATOM 2872 C VAL B 90 59.553 −14.315 8.413 1.00 24.66 6 ATOM 2873 O VAL B 90 59.386 −14.905 7.324 1.00 24.98 8 ATOM 2874 CB VAL B 90 61.116 −15.722 9.862 1.00 23.84 6 ATOM 2875 CG1 VAL B 90 62.212 −14.701 9.640 1.00 26.41 6 ATOM 2876 CG2 VAL B 90 61.195 −16.379 11.217 1.00 23.75 6 ATOM 2877 N PHE B 91 59.462 −12.972 8.351 1.00 23.00 7 ATOM 2878 CA PHE B 91 59.363 −12.240 7.147 1.00 21.82 6 ATOM 2879 C PHE B 91 60.754 −11.693 6.787 1.00 24.30 6 ATOM 2880 O PHE B 91 61.258 −10.892 7.578 1.00 25.55 8 ATOM 2881 CB PHE B 91 58.346 −11.073 7.207 1.00 20.44 6 ATOM 2882 CG PHE B 91 58.180 −10.275 5.969 1.00 22.85 6 ATOM 2883 CD1 PHE B 91 58.030 −10.779 4.676 1.00 21.26 6 ATOM 2884 CD2 PHE B 91 58.164 −8.848 6.101 1.00 22.68 6 ATOM 2885 CE1 PHE B 91 57.900 −9.976 3.571 1.00 22.13 6 ATOM 2886 CE2 PHE B 91 58.006 −8.055 4.990 1.00 21.70 6 ATOM 2887 CZ PHE B 91 57.852 −8.587 3.703 1.00 23.17 6 ATOM 2888 N ALA B 92 61.345 −12.164 5.695 1.00 24.62 7 ATOM 2889 CA ALA B 92 62.738 −11.659 5.375 1.00 23.61 6 ATOM 2890 C ALA B 92 62.815 −11.216 3.975 1.00 25.99 6 ATOM 2891 O ALA B 92 63.216 −12.052 3.123 1.00 27.84 8 ATOM 2892 CB ALA B 92 63.656 −12.811 5.743 1.00 25.77 6 ATOM 2893 N PRO B 93 62.300 −10.088 3.518 1.00 25.21 7 ATOM 2894 CA PRO B 93 62.258 −9.655 2.170 1.00 26.28 6 ATOM 2895 C PRO B 93 63.583 −9.189 1.617 1.00 25.56 6 ATOM 2896 O PRO B 93 64.455 −8.761 2.381 1.00 27.95 8 ATOM 2897 CB PRO B 93 61.283 −8.471 2.238 1.00 26.93 6 ATOM 2898 CG PRO B 93 61.547 −7.888 3.586 1.00 26.11 6 ATOM 2899 CD PRO B 93 61.769 −9.060 4.516 1.00 24.38 6 ATOM 2900 N SER B 94 63.668 −9.114 0.292 1.00 28.86 7 ATOM 2901 CA SER B 94 64.891 −8.524 −0.309 1.00 30.21 6 ATOM 2902 C SER B 94 64.735 −7.010 −0.305 1.00 31.63 6 ATOM 2903 O SER B 94 63.635 −6.521 −0.100 1.00 27.09 8 ATOM 2904 CB SER B 94 65.138 −8.951 −1.719 1.00 28.52 6 ATOM 2905 OG SER B 94 64.254 −8.353 −2.673 1.00 29.83 8 ATOM 2906 N VAL B 95 65.802 −6.264 −0.628 1.00 32.49 7 ATOM 2907 CA VAL B 95 65.724 −4.840 −0.723 1.00 31.55 6 ATOM 2908 C VAL B 95 64.919 −4.487 −1.938 1.00 31.75 6 ATOM 2909 O VAL B 95 64.138 −3.540 −1.883 1.00 31.41 8 ATOM 2910 CB VAL B 95 67.144 −4.172 −0.780 1.00 32.74 6 ATOM 2911 CG1 VAL B 95 67.050 −2.736 −1.221 1.00 34.17 6 ATOM 2912 CG2 VAL B 95 67.813 −4.258 0.570 1.00 33.43 6 ATOM 2913 N LYS B 96 65.004 −5.262 −3.023 1.00 31.26 7 ATOM 2914 CA LYS B 96 64.226 −5.022 −4.212 1.00 31.62 6 ATOM 2915 C LYS B 96 62.744 −5.267 −3.889 1.00 29.22 6 ATOM 2916 O LYS B 96 61.905 −4.611 −4.487 1.00 32.48 8 ATOM 2917 CB LYS B 96 64.685 −5.913 −5.380 1.00 32.35 6 ATOM 2918 N GLU B 97 62.464 −6.172 −2.988 1.00 30.27 7 ATOM 2919 CA GLU B 97 61.056 −6.463 −2.667 1.00 31.03 6 ATOM 2920 C GLU B 97 60.375 −5.301 −1.936 1.00 30.11 6 ATOM 2921 O GLU B 97 59.235 −4.950 −2.211 1.00 31.04 8 ATOM 2922 CB GLU B 97 61.000 −7.749 −1.850 1.00 32.49 6 ATOM 2923 CG GLU B 97 59.570 −8.220 −1.623 1.00 33.54 6 ATOM 2924 CD GLU B 97 58.875 −8.792 −2.844 1.00 35.26 6 ATOM 2925 OE1 GLU B 97 59.540 −9.132 −3.867 1.00 34.07 8 ATOM 2926 OE2 GLU B 97 57.632 −8.980 −2.841 1.00 32.87 8 ATOM 2927 N ILE B 98 61.084 −4.723 −0.999 1.00 28.92 7 ATOM 2928 CA ILE B 98 60.582 −3.564 −0.235 1.00 28.98 6 ATOM 2929 C ILE B 98 60.727 −2.241 −0.955 1.00 30.40 6 ATOM 2930 O ILE B 98 59.849 −1.353 −0.964 1.00 25.83 8 ATOM 2931 CB ILE B 98 61.320 −3.544 1.123 1.00 26.40 6 ATOM 2932 CG1 ILE B 98 60.992 −4.753 1.985 1.00 30.78 6 ATOM 2933 CG2 ILE B 98 60.988 −2.241 1.865 1.00 26.02 6 ATOM 2934 CD1 ILE B 98 59.551 −5.137 2.182 1.00 30.67 6 ATOM 2935 N TYR B 99 61.889 −2.036 −1.638 1.00 31.00 7 ATOM 2936 CA TYR B 99 62.170 −0.808 −2.356 1.00 32.52 6 ATOM 2937 C TYR B 99 62.505 −1.034 −3.812 1.00 34.54 6 ATOM 2938 O TYR B 99 63.655 −0.817 −4.255 1.00 35.45 8 ATOM 2939 CB TYR B 99 63.366 −0.108 −1.661 1.00 31.16 6 ATOM 2940 CG TYR B 99 63.179 0.250 −0.213 1.00 28.25 6 ATOM 2941 CD1 TYR B 99 63.952 −0.243 0.825 1.00 28.01 6 ATOM 2942 CD2 TYR B 99 62.202 1.193 0.117 1.00 28.98 6 ATOM 2943 CE1 TYR B 99 63.754 0.159 2.135 1.00 27.92 6 ATOM 2944 CE2 TYR B 99 62.006 1.609 1.427 1.00 28.86 6 ATOM 2945 CZ TYR B 99 62.774 1.073 2.446 1.00 27.90 6 ATOM 2946 OH TYR B 99 62.576 1.499 3.756 1.00 27.84 8 ATOM 2947 N PRO B 100 61.555 −1.416 −4.630 1.00 35.55 7 ATOM 2948 CA PRO B 100 61.774 −1.742 −6.033 1.00 37.21 6 ATOM 2949 C PRO B 100 62.327 −0.598 −6.843 1.00 38.72 6 ATOM 2950 O PRO B 100 63.107 −0.784 −7.787 1.00 39.39 8 ATOM 2951 CB PRO B 100 60.417 −2.189 −6.566 1.00 37.99 6 ATOM 2952 CG PRO B 100 59.412 −1.828 −5.543 1.00 35.50 6 ATOM 2953 CD PRO B 100 60.151 −1.710 −4.256 1.00 35.06 6 ATOM 2954 N ASN B 101 61.921 0.620 −6.487 1.00 38.14 7 ATOM 2955 CA ASN B 101 62.391 1.803 −7.192 1.00 38.05 6 ATOM 2956 C ASN B 101 63.459 2.537 −6.385 1.00 36.99 6 ATOM 2957 O ASN B 101 63.676 3.726 −6.653 1.00 39.29 8 ATOM 2958 CB ASN B 101 61.202 2.723 −7.451 1.00 39.89 6 ATOM 2959 CG ASN B 101 60.007 1.987 −8.013 1.00 41.77 6 ATOM 2960 OD1 ASN B 101 58.930 1.884 −7.425 1.00 42.16 8 ATOM 2961 ND2 ASN B 101 60.229 1.436 −9.197 1.00 42.54 7 ATOM 2962 N GLY B 102 64.028 1.920 −5.376 1.00 34.24 7 ATOM 2963 CA GLY B 102 64.956 2.603 −4.480 1.00 33.96 6 ATOM 2964 C GLY B 102 64.329 3.353 −3.324 1.00 34.73 6 ATOM 2965 O GLY B 102 63.091 3.507 −3.190 1.00 33.28 8 ATOM 2966 N THR B 103 65.153 3.914 −2.430 1.00 32.52 7 ATOM 2967 CA THR B 103 64.591 4.613 −1.279 1.00 32.04 6 ATOM 2968 C THR B 103 64.351 6.098 −1.472 1.00 33.64 6 ATOM 2969 O THR B 103 63.426 6.615 −0.800 1.00 32.63 8 ATOM 2970 CB THR B 103 65.544 4.405 −0.100 1.00 34.27 6 ATOM 2971 OG1 THR B 103 66.808 4.981 −0.489 1.00 34.81 8 ATOM 2972 CG2 THR B 103 65.762 2.948 0.225 1.00 34.11 6 ATOM 2973 N GLU B 104 65.063 6.775 −2.375 1.00 31.00 7 ATOM 2974 CA GLU B 104 64.919 8.220 −2.452 1.00 34.38 6 ATOM 2975 C GLU B 104 63.553 8.693 −2.915 1.00 35.05 6 ATOM 2976 O GLU B 104 63.205 9.837 −2.567 1.00 36.53 8 ATOM 2977 CB GLU B 104 66.012 8.810 −3.394 1.00 37.66 6 ATOM 2978 N THR B 105 62.883 7.955 −3.798 1.00 32.50 7 ATOM 2979 CA THR B 105 61.572 8.395 −4.264 1.00 33.06 6 ATOM 2980 C THR B 105 60.409 7.607 −3.633 1.00 30.67 6 ATOM 2981 O THR B 105 59.255 7.825 −4.025 1.00 30.32 8 ATOM 2982 CB THR B 105 61.469 8.256 −5.780 1.00 34.96 6 ATOM 2983 OG1 THR B 105 61.702 6.883 −6.107 1.00 35.88 8 ATOM 2984 CG2 THR B 105 62.498 9.147 −6.493 1.00 37.41 6 ATOM 2985 N HIS B 106 60.705 6.829 −2.610 1.00 28.38 7 ATOM 2986 CA HIS B 106 59.686 6.055 −1.897 1.00 26.95 6 ATOM 2987 C HIS B 106 58.943 6.945 −0.916 1.00 27.21 6 ATOM 2988 O HIS B 106 59.558 7.820 −0.286 1.00 25.40 8 ATOM 2989 CB HIS B 106 60.299 4.906 −1.129 1.00 26.76 6 ATOM 2990 CG HIS B 106 59.397 3.804 −0.619 1.00 26.50 6 ATOM 2991 ND1 HIS B 106 58.822 3.908 0.632 1.00 26.30 7 ATOM 2992 CD2 HIS B 106 59.017 2.642 −1.214 1.00 26.99 6 ATOM 2993 CE1 HIS B 106 58.139 2.730 0.807 1.00 26.31 6 ATOM 2994 NE2 HIS B 106 58.209 1.992 −0.276 1.00 27.12 7 ATOM 2995 N THR B 107 57.621 6.749 −0.815 1.00 24.60 7 ATOM 2996 CA THR B 107 56.852 7.517 0.177 1.00 22.48 6 ATOM 2997 C THR B 107 57.510 7.428 1.528 1.00 23.26 6 ATOM 2998 O THR B 107 58.100 6.378 1.812 1.00 24.71 8 ATOM 2999 CB THR B 107 55.425 6.933 0.229 1.00 22.11 6 ATOM 3000 OG1 THR B 107 54.846 7.149 −1.052 1.00 21.94 8 ATOM 3001 CG2 THR B 107 54.603 7.713 1.242 1.00 24.08 6 ATOM 3002 N TYR B 108 57.441 8.470 2.356 1.00 21.20 7 ATOM 3003 CA TYR B 108 58.037 8.298 3.677 1.00 22.80 6 ATOM 3004 C TYR B 108 57.170 8.870 4.799 1.00 23.19 6 ATOM 3005 O TYR B 108 56.257 9.711 4.564 1.00 20.67 8 ATOM 3006 CB TYR B 108 59.500 8.861 3.752 1.00 26.29 6 ATOM 3007 CG TYR B 108 59.581 10.367 3.586 1.00 27.43 6 ATOM 3008 CD1 TYR B 108 59.350 11.243 4.641 1.00 30.64 6 ATOM 3009 CD2 TYR B 108 59.795 10.914 2.331 1.00 31.95 6 ATOM 3010 CE1 TYR B 108 59.352 12.617 4.478 1.00 31.91 6 ATOM 3011 CE2 TYR B 108 59.821 12.272 2.159 1.00 34.14 6 ATOM 3012 CZ TYR B 108 59.609 13.130 3.235 1.00 34.42 6 ATOM 3013 OH TYR B 108 59.634 14.497 3.014 1.00 36.77 8 ATOM 3014 N VAL B 109 57.454 8.419 6.031 1.00 21.49 7 ATOM 3015 CA VAL B 109 56.734 8.809 7.224 1.00 21.55 6 ATOM 3016 C VAL B 109 57.707 9.552 8.149 1.00 23.45 6 ATOM 3017 O VAL B 109 58.712 8.918 8.447 1.00 22.21 8 ATOM 3018 CB VAL B 109 56.125 7.624 8.009 1.00 20.74 6 ATOM 3019 CG1 VAL B 109 55.351 8.074 9.216 1.00 22.40 6 ATOM 3020 CG2 VAL B 109 55.248 6.829 7.006 1.00 21.59 6 ATOM 3021 N ASP B 110 57.376 10.750 8.596 1.00 22.01 7 ATOM 3022 CA ASP B 110 58.343 11.465 9.478 1.00 24.43 6 ATOM 3023 C ASP B 110 57.632 11.952 10.711 1.00 23.59 6 ATOM 3024 O ASP B 110 56.504 12.458 10.672 1.00 21.44 8 ATOM 3025 CB ASP B 110 58.991 12.648 8.759 1.00 27.76 6 ATOM 3026 CG ASP B 110 60.461 12.751 9.239 1.00 36.19 6 ATOM 3027 OD1 ASP B 110 61.056 12.013 10.077 1.00 37.59 8 ATOM 3028 OD2 ASP B 110 61.173 13.585 8.645 1.00 39.38 8 ATOM 3029 N VAL B 111 58.257 11.795 11.892 1.00 23.56 7 ATOM 3030 CA VAL B 111 57.669 12.175 13.148 1.00 22.23 6 ATOM 3031 C VAL B 111 58.397 13.444 13.636 1.00 26.13 6 ATOM 3032 O VAL B 111 59.555 13.322 13.987 1.00 27.27 8 ATOM 3033 CB VAL B 111 57.822 11.100 14.216 1.00 23.73 6 ATOM 3034 CG1 VAL B 111 57.213 11.440 15.574 1.00 23.64 6 ATOM 3035 CG2 VAL B 111 57.143 9.759 13.858 1.00 24.27 6 ATOM 3036 N PRO B 112 57.801 14.619 13.564 1.00 24.70 7 ATOM 3037 CA PRO B 112 58.542 15.820 13.939 1.00 24.12 6 ATOM 3038 C PRO B 112 59.048 15.823 15.355 1.00 25.44 6 ATOM 3039 O PRO B 112 58.457 15.302 16.281 1.00 25.94 8 ATOM 3040 CB PRO B 112 57.517 16.950 13.719 1.00 26.49 6 ATOM 3041 CG PRO B 112 56.471 16.411 12.776 1.00 25.85 6 ATOM 3042 CD PRO B 112 56.449 14.912 13.005 1.00 25.31 6 ATOM 3043 N GLY B 113 60.180 16.517 15.580 1.00 27.49 7 ATOM 3044 CA GLY B 113 60.648 16.709 16.978 1.00 27.16 6 ATOM 3045 C GLY B 113 61.466 15.490 17.404 1.00 29.14 6 ATOM 3046 O GLY B 113 62.690 15.588 17.383 1.00 29.51 8 ATOM 3047 N LEU B 114 60.785 14.355 17.638 1.00 27.78 7 ATOM 3048 CA LEU B 114 61.512 13.141 18.019 1.00 28.34 6 ATOM 3049 C LEU B 114 62.545 12.685 17.019 1.00 29.38 6 ATOM 3050 O LEU B 114 63.611 12.122 17.362 1.00 28.08 8 ATOM 3051 CB LEU B 114 60.493 12.006 18.279 1.00 26.74 6 ATOM 3052 CG LEU B 114 59.539 12.250 19.424 1.00 28.28 6 ATOM 3053 CD1 LEU B 114 58.565 11.088 19.594 1.00 26.02 6 ATOM 3054 CD2 LEU B 114 60.295 12.476 20.742 1.00 28.90 6 ATOM 3055 N SER B 115 62.355 12.921 15.738 1.00 28.55 7 ATOM 3056 CA SER B 115 63.262 12.446 14.710 1.00 28.22 6 ATOM 3057 C SER B 115 64.540 13.284 14.611 1.00 30.73 6 ATOM 3058 O SER B 115 65.515 12.778 14.048 1.00 29.82 8 ATOM 3059 CB SER B 115 62.556 12.433 13.359 1.00 28.87 6 ATOM 3060 OG SER B 115 62.188 13.728 12.878 1.00 31.15 8 ATOM 3061 N THR B 116 64.480 14.501 15.168 1.00 30.45 7 ATOM 3062 CA THR B 116 65.625 15.383 14.934 1.00 32.38 6 ATOM 3063 C THR B 116 66.349 15.755 16.226 1.00 34.29 6 ATOM 3064 O THR B 116 67.346 16.447 16.085 1.00 38.91 8 ATOM 3065 CB THR B 116 65.213 16.700 14.232 1.00 32.70 6 ATOM 3066 OG1 THR B 116 64.062 17.200 14.921 1.00 32.18 8 ATOM 3067 CG2 THR B 116 64.868 16.509 12.776 1.00 33.85 6 ATOM 3068 N MET B 117 65.882 15.315 17.364 1.00 34.18 7 ATOM 3069 CA MET B 117 66.556 15.577 18.625 1.00 35.31 6 ATOM 3070 C MET B 117 67.520 14.454 18.990 1.00 37.27 6 ATOM 3071 O MET B 117 67.419 13.329 18.506 1.00 35.45 8 ATOM 3072 CB MET B 117 65.555 15.716 19.758 1.00 36.44 6 ATOM 3073 CG MET B 117 64.825 14.432 20.149 1.00 34.64 6 ATOM 3074 SD MET B 117 63.385 14.720 21.138 1.00 35.68 16 ATOM 3075 CE MET B 117 64.113 15.441 22.628 1.00 35.24 6 ATOM 3076 N LEU B 118 68.432 14.767 19.943 1.00 36.08 7 ATOM 3077 CA LEU B 118 69.384 13.776 20.444 1.00 35.32 6 ATOM 3078 C LEU B 118 70.141 13.060 19.370 1.00 36.49 6 ATOM 3079 O LEU B 118 70.769 13.672 18.490 1.00 38.03 8 ATOM 3080 CB LEU B 118 68.602 12.780 21.326 1.00 34.52 6 ATOM 3081 CG LEU B 118 67.955 13.401 22.550 1.00 34.53 6 ATOM 3082 CD1 LEU B 118 67.125 12.422 23.336 1.00 33.90 6 ATOM 3083 CD2 LEU B 118 69.054 13.987 23.492 1.00 36.09 6 ATOM 3084 N GLU B 119 70.061 11.719 19.302 1.00 39.19 7 ATOM 3085 CA GLU B 119 70.748 10.969 18.252 1.00 39.90 6 ATOM 3086 C GLU B 119 70.345 11.391 16.861 1.00 39.96 6 ATOM 3087 O GLU B 119 71.144 11.319 15.930 1.00 39.74 8 ATOM 3088 CB GLU B 119 70.439 9.477 18.447 1.00 42.37 6 ATOM 3089 CG GLU B 119 71.094 8.560 17.433 1.00 46.28 6 ATOM 3090 CD GLU B 119 70.981 7.080 17.777 1.00 47.62 6 ATOM 3091 OE1 GLU B 119 70.337 6.733 18.805 1.00 48.65 8 ATOM 3092 OE2 GLU B 119 71.561 6.302 16.970 1.00 49.17 8 ATOM 3093 N GLY B 120 69.102 11.892 16.668 1.00 38.75 7 ATOM 3094 CA GLY B 120 68.668 12.258 15.318 1.00 39.65 6 ATOM 3095 C GLY B 120 69.318 13.524 14.807 1.00 41.25 6 ATOM 3096 O GLY B 120 69.425 13.755 13.602 1.00 39.83 8 ATOM 3097 N ALA B 121 69.785 14.354 15.771 1.00 42.58 7 ATOM 3098 CA ALA B 121 70.410 15.623 15.404 1.00 44.15 6 ATOM 3099 C ALA B 121 71.647 15.421 14.552 1.00 44.51 6 ATOM 3100 O ALA B 121 71.836 16.162 13.587 1.00 46.30 8 ATOM 3101 CB ALA B 121 70.755 16.396 16.671 1.00 44.12 6 ATOM 3102 N SER B 122 72.464 14.428 14.839 1.00 46.51 7 ATOM 3103 CA SER B 122 73.663 14.179 14.040 1.00 48.95 6 ATOM 3104 C SER B 122 73.442 13.166 12.932 1.00 49.98 6 ATOM 3105 O SER B 122 74.351 12.912 12.125 1.00 49.74 8 ATOM 3106 CB SER B 122 74.790 13.675 14.943 1.00 49.52 6 ATOM 3107 OG SER B 122 74.248 12.758 15.879 1.00 51.88 8 ATOM 3108 N ARG B 123 72.222 12.591 12.854 1.00 48.32 7 ATOM 3109 CA ARG B 123 71.947 11.586 11.826 1.00 46.67 6 ATOM 3110 C ARG B 123 70.694 11.919 11.018 1.00 46.85 6 ATOM 3111 O ARG B 123 69.644 11.274 11.155 1.00 45.46 8 ATOM 3112 CB ARG B 123 71.789 10.202 12.467 1.00 46.37 6 ATOM 3113 CG ARG B 123 72.838 9.776 13.470 1.00 46.42 6 ATOM 3114 CD ARG B 123 72.773 8.316 13.871 1.00 46.50 6 ATOM 3115 NE ARG B 123 72.926 7.465 12.686 1.00 47.12 7 ATOM 3116 CZ ARG B 123 72.709 6.151 12.722 1.00 48.23 6 ATOM 3117 NH1 ARG B 123 72.343 5.594 13.870 1.00 48.08 7 ATOM 3118 NH2 ARG B 123 72.847 5.460 11.600 1.00 48.83 7 ATOM 3119 N PRO B 124 70.814 12.888 10.125 1.00 46.75 7 ATOM 3120 CA PRO B 124 69.724 13.307 9.272 1.00 45.09 6 ATOM 3121 C PRO B 124 69.159 12.130 8.501 1.00 43.72 6 ATOM 3122 O PRO B 124 69.907 11.332 7.919 1.00 42.42 8 ATOM 3123 CB PRO B 124 70.287 14.368 8.344 1.00 46.93 6 ATOM 3124 CG PRO B 124 71.771 14.278 8.490 1.00 47.37 6 ATOM 3125 CD PRO B 124 72.023 13.715 9.861 1.00 46.92 6 ATOM 3126 N GLY B 125 67.828 12.007 8.537 1.00 41.20 7 ATOM 3127 CA GLY B 125 67.230 10.900 7.774 1.00 39.29 6 ATOM 3128 C GLY B 125 67.135 9.577 8.510 1.00 37.20 6 ATOM 3129 O GLY B 125 66.420 8.699 7.989 1.00 36.11 8 ATOM 3130 N HIS B 126 67.837 9.368 9.601 1.00 34.73 7 ATOM 3131 CA HIS B 126 67.849 8.102 10.308 1.00 33.50 6 ATOM 3132 C HIS B 126 66.493 7.708 10.877 1.00 32.20 6 ATOM 3133 O HIS B 126 65.982 6.611 10.531 1.00 31.89 8 ATOM 3134 CB HIS B 126 68.894 8.136 11.442 1.00 32.39 6 ATOM 3135 CG HIS B 126 68.767 6.907 12.285 1.00 30.02 6 ATOM 3136 ND1 HIS B 126 69.142 5.669 11.764 1.00 32.16 7 ATOM 3137 CD2 HIS B 126 68.315 6.679 13.524 1.00 28.99 6 ATOM 3138 CE1 HIS B 126 68.928 4.739 12.670 1.00 30.29 6 ATOM 3139 NE2 HIS B 126 68.411 5.323 13.726 1.00 31.28 7 ATOM 3140 N PHE B 127 65.874 8.567 11.680 1.00 28.23 7 ATOM 3141 CA PHE B 127 64.599 8.199 12.287 1.00 27.72 6 ATOM 3142 C PHE B 127 63.495 8.234 11.213 1.00 26.35 6 ATOM 3143 O PHE B 127 62.599 7.393 11.386 1.00 26.75 8 ATOM 3144 CB PHE B 127 64.268 9.034 13.528 1.00 27.25 6 ATOM 3145 CG PHE B 127 65.109 8.550 14.698 1.00 28.04 6 ATOM 3146 CD1 PHE B 127 66.034 9.472 15.239 1.00 27.72 6 ATOM 3147 CD2 PHE B 127 65.127 7.278 15.203 1.00 26.78 6 ATOM 3148 CE1 PHE B 127 66.838 9.035 16.291 1.00 26.75 6 ATOM 3149 CE2 PHE B 127 65.919 6.858 16.231 1.00 29.31 6 ATOM 3150 CZ PHE B 127 66.844 7.755 16.771 1.00 26.94 6 ATOM 3151 N ARG B 128 63.652 9.015 10.140 1.00 26.25 7 ATOM 3152 CA ARG B 128 62.665 8.940 9.054 1.00 26.31 6 ATOM 3153 C ARG B 128 62.641 7.529 8.474 1.00 27.01 6 ATOM 3154 O ARG B 128 61.607 6.896 8.176 1.00 27.70 8 ATOM 3155 CB ARG B 128 62.995 9.950 7.986 1.00 29.81 6 ATOM 3156 CG ARG B 128 62.174 9.865 6.694 1.00 28.97 6 ATOM 3157 CD ARG B 128 62.614 10.959 5.713 1.00 31.50 6 ATOM 3158 NE ARG B 128 62.199 12.249 6.307 1.00 36.12 7 ATOM 3159 CZ ARG B 128 62.359 13.422 5.685 1.00 36.94 6 ATOM 3160 NH1 ARG B 128 62.917 13.437 4.474 1.00 36.92 7 ATOM 3161 NH2 ARG B 128 61.956 14.553 6.237 1.00 36.80 7 ATOM 3162 N GLY B 129 63.823 6.942 8.316 1.00 25.53 7 ATOM 3163 CA GLY B 129 63.959 5.579 7.803 1.00 25.39 6 ATOM 3164 C GLY B 129 63.296 4.587 8.744 1.00 24.86 6 ATOM 3165 O GLY B 129 62.618 3.654 8.238 1.00 24.05 8 ATOM 3166 N VAL B 130 63.374 4.723 10.054 1.00 23.36 7 ATOM 3167 CA VAL B 130 62.752 3.848 11.024 1.00 22.23 6 ATOM 3168 C VAL B 130 61.208 3.977 10.944 1.00 23.73 6 ATOM 3169 O VAL B 130 60.528 2.931 10.910 1.00 21.98 8 ATOM 3170 CB VAL B 130 63.156 4.153 12.443 1.00 24.21 6 ATOM 3171 CG1 VAL B 130 62.503 3.325 13.534 1.00 24.51 6 ATOM 3172 CG2 VAL B 130 64.713 3.953 12.537 1.00 24.12 6 ATOM 3173 N SER B 131 60.667 5.199 11.057 1.00 21.64 7 ATOM 3174 CA SER B 131 59.218 5.336 11.014 1.00 21.18 6 ATOM 3175 C SER B 131 58.706 4.864 9.647 1.00 21.42 6 ATOM 3176 O SER B 131 57.608 4.304 9.684 1.00 22.71 8 ATOM 3177 CB SER B 131 58.790 6.781 11.406 1.00 20.10 6 ATOM 3178 OG SER B 131 59.534 7.744 10.678 1.00 22.33 8 ATOM 3179 N THR B 132 59.376 5.073 8.538 1.00 21.18 7 ATOM 3180 CA THR B 132 58.883 4.600 7.250 1.00 22.97 6 ATOM 3181 C THR B 132 58.795 3.079 7.224 1.00 25.11 6 ATOM 3182 O THR B 132 57.728 2.514 6.885 1.00 19.95 8 ATOM 3183 CB THR B 132 59.742 5.139 6.108 1.00 23.70 6 ATOM 3184 OG1 THR B 132 59.721 6.590 6.182 1.00 21.14 8 ATOM 3185 CG2 THR B 132 59.214 4.628 4.749 1.00 21.10 6 ATOM 3186 N ILE B 133 59.876 2.374 7.590 1.00 23.47 7 ATOM 3187 CA ILE B 133 59.792 0.897 7.444 1.00 22.30 6 ATOM 3188 C ILE B 133 58.868 0.339 8.499 1.00 20.08 6 ATOM 3189 O ILE B 133 58.186 −0.702 8.247 1.00 20.82 8 ATOM 3190 CB ILE B 133 61.163 0.202 7.503 1.00 22.40 6 ATOM 3191 CG1 ILE B 133 61.076 −1.270 7.056 1.00 22.66 6 ATOM 3192 CG2 ILE B 133 61.699 0.252 8.924 1.00 22.72 6 ATOM 3193 CD1 ILE B 133 60.726 −1.465 5.594 1.00 24.76 6 ATOM 3194 N VAL B 134 58.775 0.887 9.716 1.00 19.44 7 ATOM 3195 CA VAL B 134 57.874 0.272 10.678 1.00 19.92 6 ATOM 3196 C VAL B 134 56.425 0.507 10.228 1.00 19.95 6 ATOM 3197 O VAL B 134 55.596 −0.408 10.340 1.00 18.76 8 ATOM 3198 CB VAL B 134 58.087 0.785 12.093 1.00 20.66 6 ATOM 3199 CG1 VAL B 134 57.101 0.289 13.127 1.00 21.02 6 ATOM 3200 CG2 VAL B 134 59.472 0.315 12.628 1.00 23.22 6 ATOM 3201 N SER B 135 56.098 1.693 9.701 1.00 21.84 7 ATOM 3202 CA SER B 135 54.738 1.882 9.197 1.00 21.43 6 ATOM 3203 C SER B 135 54.448 0.852 8.088 1.00 20.41 6 ATOM 3204 O SER B 135 53.335 0.320 8.054 1.00 19.83 8 ATOM 3205 CB SER B 135 54.490 3.262 8.563 1.00 25.05 6 ATOM 3206 OG SER B 135 54.496 4.192 9.637 1.00 30.48 8 ATOM 3207 N LYS B 136 55.430 0.706 7.189 1.00 18.76 7 ATOM 3208 CA LYS B 136 55.189 −0.267 6.067 1.00 20.34 6 ATOM 3209 C LYS B 136 54.944 −1.659 6.626 1.00 19.06 6 ATOM 3210 O LYS B 136 54.010 −2.371 6.185 1.00 18.19 8 ATOM 3211 CB LYS B 136 56.351 −0.243 5.052 1.00 20.12 6 ATOM 3212 CG LYS B 136 56.143 −1.143 3.805 1.00 20.78 6 ATOM 3213 CD LYS B 136 57.014 −0.638 2.664 1.00 22.99 6 ATOM 3214 CE LYS B 136 56.995 −1.594 1.478 1.00 25.34 6 ATOM 3215 NZ LYS B 136 57.435 −0.897 0.229 1.00 25.62 7 ATOM 3216 N LEU B 137 55.713 −2.120 7.604 1.00 17.80 7 ATOM 3217 CA LEU B 137 55.582 −3.427 8.237 1.00 19.98 6 ATOM 3218 C LEU B 137 54.275 −3.552 8.976 1.00 19.20 6 ATOM 3219 O LEU B 137 53.616 −4.573 8.857 1.00 18.56 8 ATOM 3220 CB LEU B 137 56.745 −3.696 9.220 1.00 19.53 6 ATOM 3221 CG LEU B 137 58.074 −4.009 8.556 1.00 22.60 6 ATOM 3222 CD1 LEU B 137 59.179 −3.990 9.627 1.00 18.94 6 ATOM 3223 CD2 LEU B 137 58.043 −5.360 7.886 1.00 20.42 6 ATOM 3224 N PHE B 138 53.777 −2.469 9.583 1.00 16.81 7 ATOM 3225 CA PHE B 138 52.487 −2.532 10.200 1.00 17.03 6 ATOM 3226 C PHE B 138 51.342 −2.677 9.163 1.00 15.57 6 ATOM 3227 O PHE B 138 50.365 −3.369 9.434 1.00 17.73 8 ATOM 3228 CB PHE B 138 52.183 −1.237 10.974 1.00 17.43 6 ATOM 3229 CG PHE B 138 52.989 −1.110 12.277 1.00 18.89 6 ATOM 3230 CD1 PHE B 138 52.929 0.069 12.997 1.00 18.99 6 ATOM 3231 CD2 PHE B 138 53.729 −2.164 12.784 1.00 19.88 6 ATOM 3232 CE1 PHE B 138 53.604 0.229 14.200 1.00 18.80 6 ATOM 3233 CE2 PHE B 138 54.411 −2.031 14.006 1.00 21.38 6 ATOM 3234 CZ PHE B 138 54.324 −0.829 14.750 1.00 19.09 6 ATOM 3235 N ASN B 139 51.457 −2.015 8.033 1.00 18.34 7 ATOM 3236 CA ASN B 139 50.419 −2.157 7.032 1.00 17.77 6 ATOM 3237 C ASN B 139 50.464 −3.511 6.357 1.00 18.27 6 ATOM 3238 O ASN B 139 49.403 −4.059 5.975 1.00 20.66 8 ATOM 3239 CB ASN B 139 50.565 −1.044 5.974 1.00 19.21 6 ATOM 3240 CG ASN B 139 50.220 0.335 6.571 1.00 23.72 6 ATOM 3241 OD1 ASN B 139 49.304 0.418 7.359 1.00 24.33 8 ATOM 3242 ND2 ASN B 139 50.901 1.344 6.090 1.00 25.57 7 ATOM 3243 N LEU B 140 51.670 −4.126 6.251 1.00 17.43 7 ATOM 3244 CA LEU B 140 51.816 −5.435 5.643 1.00 19.77 6 ATOM 3245 C LEU B 140 51.392 −6.531 6.585 1.00 21.88 6 ATOM 3246 O LEU B 140 50.667 −7.465 6.154 1.00 22.03 8 ATOM 3247 CB LEU B 140 53.291 −5.684 5.198 1.00 18.61 6 ATOM 3248 CG LEU B 140 53.850 −4.849 4.059 1.00 20.20 6 ATOM 3249 CD1 LEU B 140 55.377 −5.000 3.978 1.00 21.39 6 ATOM 3250 CD2 LEU B 140 53.219 −5.272 2.744 1.00 21.81 6 ATOM 3251 N VAL B 141 51.714 −6.509 7.876 1.00 19.81 7 ATOM 3252 CA VAL B 141 51.423 −7.589 8.813 1.00 19.15 6 ATOM 3253 C VAL B 141 50.129 −7.384 9.575 1.00 18.23 6 ATOM 3254 O VAL B 141 49.508 −8.383 9.942 1.00 20.17 8 ATOM 3255 CB VAL B 141 52.613 −7.729 9.811 1.00 18.50 6 ATOM 3256 CG1 VAL B 141 52.402 −8.790 10.886 1.00 19.99 6 ATOM 3257 CG2 VAL B 141 53.895 −8.020 9.003 1.00 21.20 6 ATOM 3258 N GLN B 142 49.697 −6.125 9.766 1.00 19.03 7 ATOM 3259 CA GLN B 142 48.456 −5.803 10.496 1.00 18.67 6 ATOM 3260 C GLN B 142 48.367 −6.472 11.813 1.00 18.44 6 ATOM 3261 O GLN B 142 47.434 −7.193 12.153 1.00 18.66 8 ATOM 3262 CB GLN B 142 47.254 −6.242 9.585 1.00 23.65 6 ATOM 3263 CG GLN B 142 47.341 −5.370 8.311 1.00 27.77 6 ATOM 3264 CD GLN B 142 46.179 −5.714 7.395 1.00 31.08 6 ATOM 3265 OE1 GLN B 142 45.039 −5.391 7.745 1.00 34.74 8 ATOM 3266 NE2 GLN B 142 46.447 −6.335 6.281 1.00 33.99 7 ATOM 3267 N PRO B 143 49.444 −6.363 12.645 1.00 19.66 7 ATOM 3268 CA PRO B 143 49.526 −7.003 13.913 1.00 21.32 6 ATOM 3269 C PRO B 143 48.579 −6.373 14.939 1.00 20.88 6 ATOM 3270 O PRO B 143 48.162 −5.222 14.777 1.00 23.53 8 ATOM 3271 CB PRO B 143 50.974 −6.829 14.398 1.00 19.63 6 ATOM 3272 CG PRO B 143 51.245 −5.445 13.833 1.00 20.10 6 ATOM 3273 CD PRO B 143 50.576 −5.419 12.433 1.00 20.21 6 ATOM 3274 N ASP B 144 48.242 −7.127 15.964 1.00 19.65 7 ATOM 3275 CA ASP B 144 47.481 −6.572 17.069 1.00 19.58 6 ATOM 3276 C ASP B 144 48.443 −5.798 17.998 1.00 20.96 6 ATOM 3277 O ASP B 144 48.078 −4.862 18.701 1.00 21.10 8 ATOM 3278 CB ASP B 144 46.769 −7.645 17.857 1.00 21.71 6 ATOM 3279 CG ASP B 144 45.715 −8.336 16.977 1.00 29.09 6 ATOM 3280 OD1 ASP B 144 46.026 −9.413 16.419 1.00 28.54 8 ATOM 3281 OD2 ASP B 144 44.670 −7.652 16.763 1.00 29.74 8 ATOM 3282 N ILE B 145 49.639 −6.395 18.133 1.00 19.56 7 ATOM 3283 CA ILE B 145 50.662 −5.948 19.117 1.00 20.94 6 ATOM 3284 C ILE B 145 52.010 −5.887 18.446 1.00 19.85 6 ATOM 3285 O ILE B 145 52.279 −6.676 17.481 1.00 19.52 8 ATOM 3286 CB ILE B 145 50.680 −6.958 20.269 1.00 21.71 6 ATOM 3287 CG1 ILE B 145 49.386 −6.954 21.122 1.00 24.70 6 ATOM 3288 CG2 ILE B 145 51.900 −6.729 21.173 1.00 26.93 6 ATOM 3289 CD1 ILE B 145 49.072 −8.328 21.695 1.00 28.80 6 ATOM 3290 N ALA B 146 52.910 −4.978 18.807 1.00 20.13 7 ATOM 3291 CA ALA B 146 54.247 −4.939 18.221 1.00 20.86 6 ATOM 3292 C ALA B 146 55.243 −4.703 19.396 1.00 23.49 6 ATOM 3293 O ALA B 146 54.897 −3.879 20.234 1.00 21.46 8 ATOM 3294 CB ALA B 146 54.442 −3.869 17.206 1.00 21.57 6 ATOM 3295 N CYS B 147 56.282 −5.520 19.470 1.00 21.24 7 ATOM 3296 CA CYS B 147 57.227 −5.418 20.634 1.00 21.57 6 ATOM 3297 C CYS B 147 58.514 −4.835 20.232 1.00 19.68 6 ATOM 3298 O CYS B 147 59.148 −5.086 19.189 1.00 23.55 8 ATOM 3299 CB CYS B 147 57.487 −6.803 21.192 1.00 25.97 6 ATOM 3300 SG CYS B 147 56.049 −7.649 21.811 1.00 30.41 16 ATOM 3301 N PHE B 148 59.070 −3.904 21.116 1.00 21.36 7 ATOM 3302 CA PHE B 148 60.268 −3.195 20.823 1.00 19.98 6 ATOM 3303 C PHE B 148 61.134 −3.123 22.146 1.00 19.23 6 ATOM 3304 O PHE B 148 60.479 −3.140 23.148 1.00 23.93 8 ATOM 3305 CB PHE B 148 60.072 −1.760 20.374 1.00 22.31 6 ATOM 3306 CG PHE B 148 59.349 −1.636 19.056 1.00 21.62 6 ATOM 3307 CD1 PHE B 148 57.968 −1.677 19.110 1.00 22.35 6 ATOM 3308 CD2 PHE B 148 60.045 −1.548 17.891 1.00 24.41 6 ATOM 3309 CE1 PHE B 148 57.226 −1.664 17.918 1.00 21.17 6 ATOM 3310 CE2 PHE B 148 59.307 −1.425 16.674 1.00 23.20 6 ATOM 3311 CZ PHE B 148 57.930 −1.509 16.754 1.00 19.10 6 ATOM 3312 N GLY B 149 62.415 −3.168 22.002 1.00 22.90 7 ATOM 3313 CA GLY B 149 63.243 −3.177 23.235 1.00 24.26 6 ATOM 3314 C GLY B 149 63.315 −1.783 23.884 1.00 26.58 6 ATOM 3315 O GLY B 149 63.397 −0.779 23.199 1.00 27.16 8 ATOM 3316 N GLU B 150 63.380 −1.759 25.212 1.00 27.01 7 ATOM 3317 CA GLU B 150 63.530 −0.425 25.870 1.00 29.68 6 ATOM 3318 C GLU B 150 64.894 0.200 25.737 1.00 31.07 6 ATOM 3319 O GLU B 150 65.020 1.425 25.978 1.00 30.50 8 ATOM 3320 CB GLU B 150 63.214 −0.532 27.368 1.00 31.68 6 ATOM 3321 CG GLU B 150 61.747 −0.632 27.660 1.00 34.09 6 ATOM 3322 CD GLU B 150 61.359 −0.743 29.111 1.00 37.99 6 ATOM 3323 OE1 GLU B 150 62.205 −0.936 30.001 1.00 38.43 8 ATOM 3324 OE2 GLU B 150 60.143 −0.643 29.350 1.00 40.17 8 ATOM 3325 N LYS B 151 65.951 −0.544 25.401 1.00 29.23 7 ATOM 3326 CA LYS B 151 67.258 0.093 25.292 1.00 31.41 6 ATOM 3327 C LYS B 151 67.273 1.220 24.300 1.00 31.27 6 ATOM 3328 O LYS B 151 67.936 2.260 24.433 1.00 27.21 8 ATOM 3329 CB LYS B 151 68.320 −0.926 24.878 1.00 34.10 6 ATOM 3330 CG LYS B 151 69.755 −0.397 24.923 1.00 37.66 6 ATOM 3331 CD LYS B 151 70.640 −1.476 24.317 1.00 41.05 6 ATOM 3332 CE LYS B 151 72.080 −1.431 24.765 1.00 43.98 6 ATOM 3333 NZ LYS B 151 72.893 −0.452 23.975 1.00 44.59 7 ATOM 3334 N ASP B 152 66.506 1.027 23.164 1.00 28.39 7 ATOM 3335 CA ASP B 152 66.518 2.032 22.110 1.00 28.38 6 ATOM 3336 C ASP B 152 65.332 2.937 22.374 1.00 28.23 6 ATOM 3337 O ASP B 152 64.210 2.803 21.783 1.00 26.26 8 ATOM 3338 CB ASP B 152 66.440 1.375 20.725 1.00 28.61 6 ATOM 3339 N PHE B 153 65.516 3.702 23.467 1.00 25.07 7 ATOM 3340 CA PHE B 153 64.373 4.471 23.974 1.00 26.53 6 ATOM 3341 C PHE B 153 63.892 5.520 22.974 1.00 21.61 6 ATOM 3342 O PHE B 153 62.708 5.839 23.024 1.00 24.77 8 ATOM 3343 CB PHE B 153 64.730 5.118 25.330 1.00 26.51 6 ATOM 3344 CG PHE B 153 65.779 6.167 25.190 1.00 29.71 6 ATOM 3345 CD1 PHE B 153 65.443 7.493 24.943 1.00 29.96 6 ATOM 3346 CD2 PHE B 153 67.132 5.855 25.398 1.00 29.77 6 ATOM 3347 CE1 PHE B 153 66.423 8.454 24.846 1.00 31.18 6 ATOM 3348 CE2 PHE B 153 68.099 6.820 25.256 1.00 28.84 6 ATOM 3349 CZ PHE B 153 67.763 8.135 24.997 1.00 31.32 6 ATOM 3350 N GLN B 154 64.740 6.002 22.113 1.00 23.01 7 ATOM 3351 CA GLN B 154 64.352 7.012 21.149 1.00 24.58 6 ATOM 3352 C GLN B 154 63.443 6.353 20.075 1.00 24.87 6 ATOM 3353 O GLN B 154 62.466 6.997 19.707 1.00 23.87 8 ATOM 3354 CB GLN B 154 65.558 7.664 20.502 1.00 26.01 6 ATOM 3355 CG GLN B 154 65.117 8.877 19.710 1.00 28.34 6 ATOM 3356 CD GLN B 154 66.171 9.934 19.456 1.00 30.51 6 ATOM 3357 OE1 GLN B 154 67.342 9.742 19.766 1.00 32.27 8 ATOM 3358 NE2 GLN B 154 65.742 11.030 18.839 1.00 28.70 7 ATOM 3359 N GLN B 155 63.841 5.183 19.619 1.00 24.42 7 ATOM 3360 CA GLN B 155 62.944 4.439 18.714 1.00 24.63 6 ATOM 3361 C GLN B 155 61.612 4.204 19.382 1.00 22.70 6 ATOM 3362 O GLN B 155 60.577 4.285 18.652 1.00 24.30 8 ATOM 3363 CB GLN B 155 63.549 3.094 18.268 1.00 25.06 6 ATOM 3364 CG GLN B 155 64.450 3.209 17.029 1.00 29.61 6 ATOM 3365 CD GLN B 155 64.506 1.856 16.285 1.00 32.67 6 ATOM 3366 OE1 GLN B 155 65.360 1.610 15.440 1.00 37.92 8 ATOM 3367 NE2 GLN B 155 63.610 0.953 16.599 1.00 28.61 7 ATOM 3368 N LEU B 156 61.522 3.748 20.602 1.00 20.20 7 ATOM 3369 CA LEU B 156 60.288 3.409 21.273 1.00 22.81 6 ATOM 3370 C LEU B 156 59.381 4.671 21.280 1.00 25.01 6 ATOM 3371 O LEU B 156 58.192 4.596 20.961 1.00 22.03 8 ATOM 3372 CB LEU B 156 60.549 2.887 22.651 1.00 23.28 6 ATOM 3373 CG LEU B 156 59.393 2.429 23.497 1.00 22.55 6 ATOM 3374 CD1 LEU B 156 58.484 1.403 22.784 1.00 24.60 6 ATOM 3375 CD2 LEU B 156 59.895 1.814 24.812 1.00 24.72 6 ATOM 3376 N ALA B 157 59.971 5.799 21.745 1.00 21.98 7 ATOM 3377 CA ALA B 157 59.149 7.006 21.699 1.00 23.16 6 ATOM 3378 C ALA B 157 58.684 7.366 20.300 1.00 21.84 6 ATOM 3379 O ALA B 157 57.504 7.836 20.225 1.00 22.95 8 ATOM 3380 CB ALA B 157 59.953 8.235 22.216 1.00 21.48 6 ATOM 3381 N LEU B 158 59.510 7.286 19.278 1.00 20.55 7 ATOM 3382 CA LEU B 158 59.209 7.601 17.902 1.00 24.17 6 ATOM 3383 C LEU B 158 58.018 6.737 17.408 1.00 24.35 6 ATOM 3384 O LEU B 158 57.063 7.345 16.896 1.00 21.76 8 ATOM 3385 CB LEU B 158 60.387 7.347 16.959 1.00 23.67 6 ATOM 3386 CG LEU B 158 60.332 7.840 15.511 1.00 25.33 6 ATOM 3387 CD1 LEU B 158 60.910 9.254 15.385 1.00 25.04 6 ATOM 3388 CD2 LEU B 158 61.078 6.855 14.633 1.00 24.59 6 ATOM 3389 N ILE B 159 58.085 5.451 17.683 1.00 21.94 7 ATOM 3390 CA ILE B 159 56.938 4.578 17.235 1.00 22.18 6 ATOM 3391 C ILE B 159 55.685 4.727 18.032 1.00 24.01 6 ATOM 3392 O ILE B 159 54.587 4.804 17.414 1.00 21.79 8 ATOM 3393 CB ILE B 159 57.436 3.108 17.263 1.00 21.63 6 ATOM 3394 CG1 ILE B 159 58.615 3.036 16.314 1.00 21.10 6 ATOM 3395 CG2 ILE B 159 56.305 2.118 16.906 1.00 21.29 6 ATOM 3396 CD1 ILE B 159 58.290 3.361 14.848 1.00 27.17 6 ATOM 3397 N ARG B 160 55.764 5.016 19.357 1.00 21.20 7 ATOM 3398 CA ARG B 160 54.563 5.304 20.113 1.00 23.22 6 ATOM 3399 C ARG B 160 53.911 6.620 19.579 1.00 20.84 6 ATOM 3400 O ARG B 160 52.688 6.604 19.482 1.00 22.99 8 ATOM 3401 CB ARG B 160 54.786 5.438 21.627 1.00 22.64 6 ATOM 3402 CG ARG B 160 54.975 4.035 22.266 1.00 25.40 6 ATOM 3403 CD ARG B 160 55.364 4.303 23.720 0.50 28.99 6 ATOM 3404 NE ARG B 160 55.627 3.143 24.540 0.50 32.14 7 ATOM 3405 CZ ARG B 160 54.843 2.116 24.819 0.50 32.06 6 ATOM 3406 NH1 ARG B 160 53.609 1.993 24.361 0.50 31.32 7 ATOM 3407 NH2 ARG B 160 55.288 1.143 25.624 0.50 32.40 7 ATOM 3408 N LYS B 161 54.699 7.617 19.257 1.00 20.06 7 ATOM 3409 CA LYS B 161 54.121 8.866 18.707 1.00 19.89 6 ATOM 3410 C LYS B 161 53.502 8.570 17.331 1.00 20.88 6 ATOM 3411 O LYS B 161 52.418 9.085 17.017 1.00 20.38 8 ATOM 3412 CB LYS B 161 55.172 9.998 18.633 1.00 21.42 6 ATOM 3413 CG LYS B 161 54.474 11.290 18.133 1.00 23.56 6 ATOM 3414 CD LYS B 161 55.345 12.508 18.131 1.00 27.88 6 ATOM 3415 CE LYS B 161 54.736 13.692 17.336 1.00 31.75 6 ATOM 3416 NZ LYS B 161 53.349 13.890 17.879 1.00 29.32 7 ATOM 3417 N MET B 162 54.244 7.875 16.465 1.00 19.25 7 ATOM 3418 CA MET B 162 53.744 7.586 15.106 1.00 20.25 6 ATOM 3419 C MET B 162 52.443 6.849 15.190 1.00 20.77 6 ATOM 3420 O MET B 162 51.432 7.100 14.451 1.00 20.50 8 ATOM 3421 CB MET B 162 54.864 6.798 14.378 1.00 20.27 6 ATOM 3422 CG MET B 162 54.438 6.504 12.918 1.00 20.30 6 ATOM 3423 SD MET B 162 55.575 5.209 12.231 1.00 23.99 16 ATOM 3424 CE MET B 162 54.976 3.754 13.066 1.00 22.75 6 ATOM 3425 N VAL B 163 52.331 5.858 16.110 1.00 19.38 7 ATOM 3426 CA VAL B 163 51.106 5.095 16.243 1.00 20.12 6 ATOM 3427 C VAL B 163 49.926 5.955 16.693 1.00 22.03 6 ATOM 3428 O VAL B 163 48.820 5.841 16.163 1.00 19.78 8 ATOM 3429 CB VAL B 163 51.310 3.926 17.212 1.00 19.66 6 ATOM 3430 CG1 VAL B 163 50.044 3.269 17.672 1.00 20.89 6 ATOM 3431 CG2 VAL B 163 52.253 2.958 16.455 1.00 20.73 6 ATOM 3432 N ALA B 164 50.127 6.771 17.688 1.00 20.47 7 ATOM 3433 CA ALA B 164 49.065 7.634 18.189 1.00 21.69 6 ATOM 3434 C ALA B 164 48.642 8.624 17.101 1.00 20.50 6 ATOM 3435 O ALA B 164 47.419 8.750 16.892 1.00 23.25 8 ATOM 3436 CB ALA B 164 49.604 8.359 19.418 1.00 20.80 6 ATOM 3437 N ASP B 165 49.612 9.237 16.440 1.00 19.12 7 ATOM 3438 CA ASP B 165 49.190 10.233 15.409 1.00 18.46 6 ATOM 3439 C ASP B 165 48.550 9.577 14.207 1.00 22.82 6 ATOM 3440 O ASP B 165 47.594 10.145 13.660 1.00 22.60 8 ATOM 3441 CB ASP B 165 50.392 10.996 14.943 1.00 18.70 6 ATOM 3442 CG ASP B 165 51.018 12.009 15.941 1.00 18.80 6 ATOM 3443 OD1 ASP B 165 50.354 12.300 16.916 1.00 21.84 8 ATOM 3444 OD2 ASP B 165 52.112 12.486 15.692 1.00 21.56 8 ATOM 3445 N MET B 166 49.185 8.526 13.694 1.00 19.28 7 ATOM 3446 CA MET B 166 48.660 7.953 12.411 1.00 20.68 6 ATOM 3447 C MET B 166 47.436 7.082 12.604 1.00 21.52 6 ATOM 3448 O MET B 166 46.935 6.605 11.577 1.00 22.25 8 ATOM 3449 CB MET B 166 49.878 7.292 11.723 1.00 17.15 6 ATOM 3450 CG MET B 166 50.905 8.348 11.281 1.00 21.78 6 ATOM 3451 SD MET B 166 50.266 9.743 10.357 1.00 21.48 16 ATOM 3452 CE MET B 166 49.315 9.048 8.969 1.00 22.58 6 ATOM 3453 N GLY B 167 46.947 6.745 13.792 1.00 22.34 7 ATOM 3454 CA GLY B 167 45.725 5.983 14.001 1.00 21.60 6 ATOM 3455 C GLY B 167 45.804 4.480 13.881 1.00 21.23 6 ATOM 3456 O GLY B 167 44.803 3.783 13.677 1.00 19.88 8 ATOM 3457 N PHE B 168 47.043 3.939 13.961 1.00 21.11 7 ATOM 3458 CA PHE B 168 47.170 2.494 13.958 1.00 20.42 6 ATOM 3459 C PHE B 168 46.553 1.828 15.193 1.00 20.83 6 ATOM 3460 O PHE B 168 46.842 2.233 16.321 1.00 22.53 8 ATOM 3461 CB PHE B 168 48.653 2.079 13.921 1.00 21.51 6 ATOM 3462 CG PHE B 168 49.420 2.244 12.648 1.00 21.26 6 ATOM 3463 CD1 PHE B 168 50.305 3.310 12.535 1.00 21.28 6 ATOM 3464 CD2 PHE B 168 49.352 1.351 11.604 1.00 21.16 6 ATOM 3465 CE1 PHE B 168 51.095 3.489 11.409 1.00 22.13 6 ATOM 3466 CE2 PHE B 168 50.080 1.550 10.442 1.00 24.10 6 ATOM 3467 CZ PHE B 168 50.978 2.592 10.348 1.00 20.59 6 ATOM 3468 N ASP B 169 45.751 0.812 14.997 1.00 22.55 7 ATOM 3469 CA ASP B 169 45.089 0.089 16.054 1.00 23.63 6 ATOM 3470 C ASP B 169 46.010 −1.072 16.556 1.00 23.14 6 ATOM 3471 O ASP B 169 45.637 −2.215 16.493 1.00 23.77 8 ATOM 3472 CB ASP B 169 43.773 −0.497 15.594 1.00 27.60 6 ATOM 3473 CG ASP B 169 42.879 −1.031 16.711 1.00 30.74 6 ATOM 3474 OD1 ASP B 169 43.197 −0.784 17.892 1.00 34.41 8 ATOM 3475 OD2 ASP B 169 41.884 −1.685 16.342 1.00 34.81 8 ATOM 3476 N ILE B 170 47.137 −0.643 17.058 1.00 20.48 7 ATOM 3477 CA ILE B 170 48.196 −1.584 17.457 1.00 19.43 6 ATOM 3478 C ILE B 170 48.725 −1.236 18.834 1.00 21.42 6 ATOM 3479 O ILE B 170 49.048 −0.083 19.071 1.00 22.91 8 ATOM 3480 CB ILE B 170 49.351 −1.526 16.434 1.00 19.13 6 ATOM 3481 CG1 ILE B 170 48.940 −1.849 14.994 1.00 21.06 6 ATOM 3482 CG2 ILE B 170 50.464 −2.519 16.854 1.00 20.00 6 ATOM 3483 CD1 ILE B 170 50.054 −1.568 13.974 1.00 23.10 6 ATOM 3484 N GLU B 171 48.847 −2.233 19.720 1.00 20.51 7 ATOM 3485 CA GLU B 171 49.415 −1.968 21.050 1.00 22.48 6 ATOM 3486 C GLU B 171 50.925 −1.992 20.961 1.00 23.14 6 ATOM 3487 O GLU B 171 51.470 −3.024 20.518 1.00 23.79 8 ATOM 3488 CB GLU B 171 48.824 −2.974 22.034 1.00 24.29 6 ATOM 3489 CG GLU B 171 49.506 −2.861 23.391 1.00 28.59 6 ATOM 3490 CD GLU B 171 49.089 −3.843 24.453 1.00 33.66 6 ATOM 3491 OE1 GLU B 171 48.310 −4.782 24.246 1.00 34.21 8 ATOM 3492 OE2 GLU B 171 49.580 −3.608 25.609 1.00 37.13 8 ATOM 3493 N ILE B 172 51.637 −0.956 21.410 1.00 21.22 7 ATOM 3494 CA ILE B 172 53.093 −0.965 21.349 1.00 19.30 6 ATOM 3495 C ILE B 172 53.656 −1.362 22.720 1.00 24.29 6 ATOM 3496 O ILE B 172 53.145 −0.847 23.730 1.00 25.41 8 ATOM 3497 CB ILE B 172 53.631 0.401 20.893 1.00 20.79 6 ATOM 3498 CG1 ILE B 172 53.086 0.809 19.509 1.00 22.57 6 ATOM 3499 CG2 ILE B 172 55.162 0.435 20.888 1.00 22.05 6 ATOM 3500 CD1 ILE B 172 53.459 −0.175 18.386 1.00 21.95 6 ATOM 3501 N VAL B 173 54.392 −2.471 22.752 1.00 21.27 7 ATOM 3502 CA VAL B 173 54.895 −3.034 24.024 1.00 25.99 6 ATOM 3503 C VAL B 173 56.363 −2.785 24.113 1.00 25.58 6 ATOM 3504 O VAL B 173 57.087 −3.255 23.240 1.00 22.50 8 ATOM 3505 CB VAL B 173 54.583 −4.552 24.123 1.00 25.82 6 ATOM 3506 CG1 VAL B 173 55.242 −5.122 25.406 1.00 26.85 6 ATOM 3507 CG2 VAL B 173 53.094 −4.779 24.096 1.00 27.94 6 ATOM 3508 N GLY B 174 56.820 −2.085 25.189 1.00 24.62 7 ATOM 3509 CA GLY B 174 58.270 −1.862 25.313 1.00 23.53 6 ATOM 3510 C GLY B 174 58.740 −3.002 26.282 1.00 23.91 6 ATOM 3511 O GLY B 174 57.998 −3.288 27.218 1.00 26.78 8 ATOM 3512 N VAL B 175 59.801 −3.641 25.849 1.00 22.58 7 ATOM 3513 CA VAL B 175 60.234 −4.783 26.676 1.00 24.09 6 ATOM 3514 C VAL B 175 61.523 −4.341 27.430 1.00 23.90 6 ATOM 3515 O VAL B 175 62.502 −4.011 26.762 1.00 24.10 8 ATOM 3516 CB VAL B 175 60.476 −6.015 25.853 1.00 24.37 6 ATOM 3517 CG1 VAL B 175 60.852 −7.180 26.767 1.00 28.33 6 ATOM 3518 CG2 VAL B 175 59.219 −6.353 24.984 1.00 24.52 6 ATOM 3519 N PRO B 176 61.469 −4.464 28.728 1.00 28.58 7 ATOM 3520 CA PRO B 176 62.648 −4.211 29.574 1.00 32.47 6 ATOM 3521 C PRO B 176 63.888 −4.974 29.180 1.00 32.41 6 ATOM 3522 O PRO B 176 63.831 −6.135 28.746 1.00 28.92 8 ATOM 3523 CB PRO B 176 62.159 −4.588 30.980 1.00 33.03 6 ATOM 3524 CG PRO B 176 60.685 −4.380 30.922 1.00 34.15 6 ATOM 3525 CD PRO B 176 60.320 −4.916 29.543 1.00 28.09 6 ATOM 3526 N ILE B 177 65.121 −4.418 29.353 1.00 31.48 7 ATOM 3527 CA ILE B 177 66.307 −5.079 28.865 1.00 32.30 6 ATOM 3528 C ILE B 177 66.572 −6.407 29.607 1.00 30.07 6 ATOM 3529 O ILE B 177 66.054 −6.698 30.686 1.00 32.04 8 ATOM 3530 CB ILE B 177 67.641 −4.292 28.903 1.00 33.70 6 ATOM 3531 CG1 ILE B 177 68.066 −3.943 30.331 1.00 33.12 6 ATOM 3532 CG2 ILE B 177 67.518 −3.039 28.030 1.00 34.28 6 ATOM 3533 CD1 ILE B 177 69.430 −3.243 30.349 1.00 34.81 6 ATOM 3534 N MET B 178 67.408 −7.204 28.952 1.00 32.08 7 ATOM 3535 CA MET B 178 67.674 −8.503 29.572 1.00 35.37 6 ATOM 3536 C MET B 178 68.620 −8.292 30.772 1.00 34.12 6 ATOM 3537 O MET B 178 69.597 −7.573 30.642 1.00 31.98 8 ATOM 3538 CB MET B 178 68.295 −9.532 28.641 1.00 40.27 6 ATOM 3539 CG MET B 178 67.437 −10.819 28.679 1.00 44.21 6 ATOM 3540 SD MET B 178 68.203 −12.124 27.749 1.00 51.85 16 ATOM 3541 CE MET B 178 69.561 −11.316 26.916 1.00 48.86 6 ATOM 3542 N ARG B 179 68.313 −8.994 31.814 1.00 35.69 7 ATOM 3543 CA ARG B 179 69.085 −8.847 33.060 1.00 36.43 6 ATOM 3544 C ARG B 179 69.292 −10.188 33.715 1.00 37.86 6 ATOM 3545 O ARG B 179 68.430 −11.054 33.618 1.00 38.23 8 ATOM 3546 CB ARG B 179 68.260 −7.887 33.870 1.00 36.62 6 ATOM 3547 CG ARG B 179 68.473 −7.248 35.163 1.00 38.40 6 ATOM 3548 CD ARG B 179 67.373 −6.311 35.598 1.00 34.70 6 ATOM 3549 NE ARG B 179 67.202 −5.122 34.808 1.00 31.82 7 ATOM 3550 CZ ARG B 179 68.057 −4.149 34.534 1.00 32.71 6 ATOM 3551 NH1 ARG B 179 69.308 −4.167 34.984 1.00 30.99 7 ATOM 3552 NH2 ARG B 179 67.715 −3.067 33.831 1.00 33.25 7 ATOM 3553 N ALA B 180 70.363 −10.335 34.477 1.00 36.11 7 ATOM 3554 CA ALA B 180 70.602 −11.562 35.235 1.00 36.60 6 ATOM 3555 C ALA B 180 69.640 −11.614 36.404 1.00 36.37 6 ATOM 3556 O ALA B 180 68.929 −10.685 36.743 1.00 36.44 8 ATOM 3557 CB ALA B 180 72.048 −11.541 35.689 1.00 36.08 6 ATOM 3558 N LYS B 181 69.621 −12.775 37.102 1.00 37.25 7 ATOM 3559 CA LYS B 181 68.797 −12.903 38.292 1.00 38.41 6 ATOM 3560 C LYS B 181 69.223 −11.942 39.395 1.00 37.82 6 ATOM 3561 O LYS B 181 68.366 −11.482 40.158 1.00 40.11 8 ATOM 3562 CB LYS B 181 68.862 −14.317 38.895 1.00 39.54 6 ATOM 3563 N ASP B 182 70.495 −11.584 39.503 1.00 36.65 7 ATOM 3564 CA ASP B 182 70.935 −10.663 40.548 1.00 35.51 6 ATOM 3565 C ASP B 182 70.714 −9.206 40.091 1.00 35.06 6 ATOM 3566 O ASP B 182 71.004 −8.303 40.868 1.00 33.11 8 ATOM 3567 CB ASP B 182 72.392 −10.861 40.981 1.00 37.04 6 ATOM 3568 CG ASP B 182 73.414 −10.661 39.890 1.00 38.43 6 ATOM 3569 OD1 ASP B 182 73.047 −10.265 38.753 1.00 38.66 8 ATOM 3570 OD2 ASP B 182 74.624 −10.938 40.116 1.00 38.45 8 ATOM 3571 N GLY B 183 70.283 −8.992 38.840 1.00 35.23 7 ATOM 3572 CA GLY B 183 69.907 −7.618 38.467 1.00 32.81 6 ATOM 3573 C GLY B 183 70.883 −7.003 37.494 1.00 33.61 6 ATOM 3574 O GLY B 183 70.523 −5.956 36.928 1.00 33.06 8 ATOM 3575 N LEU B 184 72.029 −7.592 37.220 1.00 31.99 7 ATOM 3576 CA LEU B 184 72.977 −7.004 36.286 1.00 32.29 6 ATOM 3577 C LEU B 184 72.517 −7.011 34.826 1.00 33.46 6 ATOM 3578 O LEU B 184 72.300 −8.130 34.314 1.00 32.16 8 ATOM 3579 CB LEU B 184 74.325 −7.737 36.370 1.00 32.38 6 ATOM 3580 CG LEU B 184 75.481 −7.019 35.655 1.00 32.34 6 ATOM 3581 CD1 LEU B 184 75.643 −5.559 36.125 1.00 34.61 6 ATOM 3582 CD2 LEU B 184 76.748 −7.838 35.853 1.00 34.57 6 ATOM 3583 N ALA B 185 72.466 −5.818 34.204 1.00 32.96 7 ATOM 3584 CA ALA B 185 72.099 −5.821 32.780 1.00 33.17 6 ATOM 3585 C ALA B 185 73.053 −6.670 31.950 1.00 35.69 6 ATOM 3586 O ALA B 185 74.281 −6.510 32.057 1.00 35.57 8 ATOM 3587 CB ALA B 185 72.076 −4.368 32.316 1.00 29.95 6 ATOM 1443 N LEU B 186 72.752 −7.823 31.203 1.00 16.87 ATOM 1444 CA LEU B 186 73.699 −8.676 30.476 1.00 16.99 ATOM 1445 C LEU B 186 74.354 −7.793 29.406 1.00 17.67 ATOM 1446 O LEU B 186 73.662 −7.050 28.666 1.00 20.34 ATOM 1447 CB LEU B 186 73.001 −9.890 29.872 1.00 16.87 ATOM 1448 CG LEU B 186 72.315 −10.841 30.851 1.00 18.67 ATOM 1449 CD1 LEU B 186 71.803 −12.062 30.097 1.00 20.67 ATOM 1450 CD2 LEU B 186 73.289 −11.257 31.936 1.00 17.31 ATOM 1451 N SER B 187 75.650 −7.991 29.285 1.00 18.83 ATOM 1452 CA SER B 187 76.407 −7.179 28.327 1.00 17.18 ATOM 1453 C SER B 187 77.754 −7.771 28.079 1.00 17.64 ATOM 1454 O SER B 187 78.405 −8.305 28.987 1.00 18.63 ATOM 1455 CB SER B 187 76.597 −5.762 28.933 1.00 20.23 ATOM 1456 OG SER B 187 77.485 −4.989 28.093 1.00 20.91 ATOM 1457 N SER B 188 78.290 −7.564 26.832 1.00 17.55 ATOM 1458 CA SER B 188 79.706 −7.917 26.649 1.00 17.70 ATOM 1459 C SER B 188 80.653 −7.182 27.579 1.00 17.74 ATOM 1460 O SER B 188 81.764 −7.648 27.944 1.00 18.92 ATOM 1461 CB SER B 188 80.127 −7.598 25.196 1.00 19.73 ATOM 1462 OG SER B 188 79.893 −6.208 24.915 1.00 20.84 ATOM 1463 N ARG B 189 80.298 −6.012 28.096 1.00 18.16 ATOM 1464 CA ARG B 189 81.104 −5.205 28.988 1.00 19.85 ATOM 1465 C ARG B 189 81.386 −5.909 30.311 1.00 20.33 ATOM 1466 O ARG B 189 82.356 −5.612 30.969 1.00 21.91 ATOM 1467 CB ARG B 189 80.426 −3.848 29.284 1.00 20.55 ATOM 1468 CG ARG B 189 80.245 −3.075 27.973 1.00 22.89 ATOM 1469 CD ARG B 189 79.609 −1.707 28.273 1.00 23.21 ATOM 1470 NE ARG B 189 79.461 −1.073 26.939 1.00 25.97 ATOM 1471 CZ ARG B 189 79.880 0.157 26.683 1.00 28.29 ATOM 1472 NH1 ARG B 189 80.387 0.915 27.617 1.00 26.60 ATOM 1473 NH2 ARG B 189 79.714 0.627 25.429 1.00 28.41 ATOM 1474 N ASN B 190 80.441 −6.790 30.763 1.00 19.42 ATOM 1475 CA ASN B 190 80.639 −7.442 32.041 1.00 19.64 ATOM 1476 C ASN B 190 81.891 −8.271 32.059 1.00 22.61 ATOM 1477 O ASN B 190 82.467 −8.717 33.097 1.00 23.27 ATOM 1478 CB ASN B 190 79.437 −8.347 32.355 1.00 19.54 ATOM 1479 CG ASN B 190 78.168 −7.518 32.494 1.00 21.41 ATOM 1480 OD1 ASN B 190 77.045 −8.077 32.323 1.00 21.40 ATOM 1481 ND2 ASN B 190 78.310 −6.244 32.814 1.00 19.16 ATOM 1497 N GLY B 191 82.333 −8.712 30.735 1.00 27.44 ATOM 1498 CA GLY B 191 83.554 −9.514 30.632 1.00 28.04 ATOM 1499 C GLY B 191 84.823 −8.796 31.035 1.00 29.70 ATOM 1500 O GLY B 191 85.815 −9.487 31.266 1.00 31.47 ATOM 1482 N TYR B 192 84.825 −7.501 31.228 1.00 26.92 ATOM 1483 CA TYR B 192 86.032 −6.786 31.629 1.00 29.88 ATOM 1484 C TYR B 192 86.054 −6.581 33.125 1.00 29.91 ATOM 1485 O TYR B 192 87.053 −5.998 33.601 1.00 34.28 ATOM 1486 CB TYR B 192 86.154 −5.424 30.922 1.00 30.32 ATOM 1487 CG TYR B 192 86.340 −5.687 29.438 1.00 32.17 ATOM 1488 CD1 TYR B 192 85.211 −5.943 28.667 1.00 32.38 ATOM 1489 CD2 TYR B 192 87.596 −5.764 28.842 1.00 34.00 ATOM 1490 CE1 TYR B 192 85.313 −6.234 27.337 1.00 35.21 ATOM 1491 CE2 TYR B 192 87.703 −6.056 27.486 1.00 34.55 ATOM 1492 CZ TYR B 192 86.578 −6.276 26.747 1.00 36.66 ATOM 1493 OH TYR B 192 86.631 −6.577 25.395 1.00 38.33 ATOM 1494 N LEU B 193 85.033 −7.028 33.865 1.00 28.20 ATOM 1495 CA LEU B 193 85.075 −6.900 35.299 1.00 26.63 ATOM 1496 C LEU B 193 85.870 −7.994 35.986 1.00 27.15 ATOM 1497 O LEU B 193 85.690 −9.155 35.614 1.00 28.28 ATOM 1498 CB LEU B 193 83.651 −6.979 35.888 1.00 26.20 ATOM 1499 CG LEU B 193 82.648 −5.971 35.339 1.00 25.58 ATOM 1500 CD1 LEU B 193 81.223 −6.375 35.649 1.00 24.08 ATOM 1501 CD2 LEU B 193 82.909 −4.563 35.910 1.00 27.77 ATOM 1502 N THR B 194 86.596 −7.704 37.090 1.00 28.42 ATOM 1503 CA THR B 194 87.177 −8.819 37.838 1.00 27.62 ATOM 1504 C THR B 194 86.087 −9.564 38.585 1.00 25.74 ATOM 1505 O THR B 194 84.983 −8.990 38.712 1.00 26.48 ATOM 1506 CB THR B 194 88.236 −8.313 38.835 1.00 29.34 ATOM 1507 OG1 THR B 194 87.611 −7.354 39.693 1.00 30.55 ATOM 1508 CG2 THR B 194 89.370 −7.647 38.064 1.00 32.65 ATOM 3620 N ALA B 195 86.095 −11.397 38.739 1.00 45.01 7 ATOM 3621 CA ALA B 195 85.137 −12.052 39.619 1.00 45.61 6 ATOM 3622 C ALA B 195 84.702 −11.095 40.732 1.00 46.90 6 ATOM 3623 O ALA B 195 83.510 −11.093 41.082 1.00 45.91 8 ATOM 3624 CB ALA B 195 85.717 −13.336 40.196 1.00 46.79 6 ATOM 3625 N GLU B 196 85.603 −10.280 41.278 1.00 47.33 7 ATOM 3626 CA GLU B 196 85.242 −9.350 42.330 1.00 48.34 6 ATOM 3627 C GLU B 196 84.313 −8.252 41.828 1.00 46.99 6 ATOM 3628 O GLU B 196 83.325 −7.912 42.497 1.00 47.72 8 ATOM 3629 CB GLU B 196 86.459 −8.634 42.959 1.00 52.20 6 ATOM 3630 CG GLU B 196 86.011 −7.646 44.018 1.00 56.19 6 ATOM 3631 CD GLU B 196 86.989 −6.639 44.543 1.00 59.41 6 ATOM 3632 OE1 GLU B 196 88.104 −6.474 43.993 1.00 61.45 8 ATOM 3633 OE2 GLU B 196 86.639 −5.966 45.555 1.00 61.84 8 ATOM 3634 N GLN B 197 84.641 −7.664 40.687 1.00 44.75 7 ATOM 3635 CA GLN B 197 83.801 −6.624 40.095 1.00 43.46 6 ATOM 3636 C GLN B 197 82.428 −7.188 39.782 1.00 42.72 6 ATOM 3637 O GLN B 197 81.425 −6.478 39.983 1.00 41.97 8 ATOM 3638 CB GLN B 197 84.430 −6.018 38.832 1.00 43.86 6 ATOM 3639 CG GLN B 197 85.754 −5.346 39.203 1.00 46.24 6 ATOM 3640 CD GLN B 197 86.485 −4.709 38.047 1.00 48.63 6 ATOM 3641 OE1 GLN B 197 86.387 −5.148 36.902 1.00 50.12 8 ATOM 3642 NE2 GLN B 197 87.247 −3.655 38.397 1.00 49.65 7 ATOM 3643 N ARG B 198 82.339 −8.436 39.342 1.00 40.11 7 ATOM 3644 CA ARG B 198 81.024 −9.023 39.025 1.00 40.65 6 ATOM 3645 C ARG B 198 80.231 −9.134 40.321 1.00 40.50 6 ATOM 3646 O ARG B 198 79.001 −9.070 40.226 1.00 40.26 8 ATOM 3647 CB ARG B 198 81.196 −10.331 38.255 1.00 38.75 6 ATOM 3648 CG ARG B 198 79.950 −11.169 37.980 1.00 40.23 6 ATOM 3649 CD ARG B 198 78.984 −10.360 37.114 1.00 38.56 6 ATOM 3650 NE ARG B 198 77.712 −10.999 36.860 1.00 40.33 7 ATOM 3651 CZ ARG B 198 76.685 −10.913 37.703 1.00 38.73 6 ATOM 3652 NH1 ARG B 198 76.828 −10.212 38.843 1.00 37.38 7 ATOM 3653 NH2 ARG B 198 75.530 −11.506 37.383 1.00 39.11 7 ATOM 3654 N LYS B 199 80.821 −9.198 41.506 1.00 40.18 7 ATOM 3655 CA LYS B 199 80.067 −9.237 42.738 1.00 41.84 6 ATOM 3656 C LYS B 199 79.519 −7.843 43.083 1.00 39.14 6 ATOM 3657 O LYS B 199 78.440 −7.806 43.660 1.00 39.85 8 ATOM 3658 CB LYS B 199 80.852 −9.706 43.969 1.00 44.70 6 ATOM 3659 CG LYS B 199 81.675 −10.963 43.783 1.00 48.43 6 ATOM 3660 CD LYS B 199 82.186 −11.540 45.087 1.00 50.67 6 ATOM 3661 CE LYS B 199 82.837 −10.559 46.037 1.00 52.79 6 ATOM 3662 NZ LYS B 199 84.285 −10.286 45.751 1.00 55.36 7 ATOM 3663 N ILE B 200 80.245 −6.791 42.754 1.00 36.48 7 ATOM 3664 CA ILE B 200 79.815 −5.425 43.013 1.00 36.30 6 ATOM 3665 C ILE B 200 78.867 −4.836 41.964 1.00 34.09 6 ATOM 3666 O ILE B 200 77.970 −4.048 42.300 1.00 31.98 8 ATOM 3667 CB ILE B 200 81.036 −4.477 43.052 1.00 37.30 6 ATOM 3668 CG1 ILE B 200 81.938 −4.835 44.261 1.00 39.39 6 ATOM 3669 CG2 ILE B 200 80.668 −2.995 43.087 1.00 38.32 6 ATOM 3670 CD1 ILE B 200 83.228 −4.024 44.171 1.00 39.23 6 ATOM 3671 N ALA B 201 78.923 −5.343 40.749 1.00 31.89 7 ATOM 3672 CA ALA B 201 78.199 −4.790 39.605 1.00 30.33 6 ATOM 3673 C ALA B 201 76.683 −4.738 39.757 1.00 30.26 6 ATOM 3674 O ALA B 201 76.126 −3.736 39.270 1.00 28.19 8 ATOM 3675 CB ALA B 201 78.588 −5.549 38.327 1.00 31.33 6 ATOM 3676 N PRO B 202 75.978 −5.632 40.395 1.00 29.89 7 ATOM 3677 CA PRO B 202 74.538 −5.483 40.618 1.00 31.17 6 ATOM 3678 C PRO B 202 74.130 −4.220 41.350 1.00 30.89 6 ATOM 3679 O PRO B 202 72.942 −3.842 41.356 1.00 33.70 8 ATOM 3680 CB PRO B 202 74.171 −6.714 41.422 1.00 31.80 6 ATOM 3681 CG PRO B 202 75.203 −7.727 41.041 1.00 32.51 6 ATOM 3682 CD PRO B 202 76.485 −6.926 40.935 1.00 30.92 6 ATOM 3683 N GLY B 203 75.003 −3.520 42.079 1.00 30.61 7 ATOM 3684 CA GLY B 203 74.724 −2.274 42.775 1.00 29.71 6 ATOM 3685 C GLY B 203 74.185 −1.180 41.844 1.00 29.14 6 ATOM 3686 O GLY B 203 73.382 −0.333 42.278 1.00 27.39 8 ATOM 3687 N LEU B 204 74.569 −1.208 40.562 1.00 26.29 7 ATOM 3688 CA LEU B 204 74.116 −0.193 39.634 1.00 27.87 6 ATOM 3689 C LEU B 204 72.595 −0.279 39.482 1.00 26.50 6 ATOM 3690 O LEU B 204 71.878 0.736 39.532 1.00 26.32 8 ATOM 3691 CB LEU B 204 74.789 −0.294 38.259 1.00 28.45 6 ATOM 3692 CG LEU B 204 74.362 0.731 37.212 1.00 29.87 6 ATOM 3693 CD1 LEU B 204 74.600 2.168 37.697 1.00 31.40 6 ATOM 3694 CD2 LEU B 204 75.087 0.559 35.887 1.00 32.44 6 ATOM 3695 N TYR B 205 72.132 −1.509 39.245 1.00 26.81 7 ATOM 3696 CA TYR B 205 70.667 −1.619 39.081 1.00 28.26 6 ATOM 3697 C TYR B 205 69.946 −1.322 40.382 1.00 28.28 6 ATOM 3698 O TYR B 205 68.816 −0.829 40.340 1.00 27.87 8 ATOM 3699 CB TYR B 205 70.328 −2.995 38.524 1.00 27.88 6 ATOM 3700 CG TYR B 205 68.848 −3.144 38.265 1.00 30.23 6 ATOM 3701 CD1 TYR B 205 68.193 −2.323 37.360 1.00 30.41 6 ATOM 3702 CD2 TYR B 205 68.111 −4.106 38.935 1.00 32.30 6 ATOM 3703 CE1 TYR B 205 66.838 −2.493 37.115 1.00 31.17 6 ATOM 3704 CE2 TYR B 205 66.743 −4.304 38.698 1.00 32.16 6 ATOM 3705 CZ TYR B 205 66.134 −3.480 37.784 1.00 33.79 6 ATOM 3706 OH TYR B 205 64.774 −3.587 37.529 1.00 36.69 8 ATOM 3707 N LYS B 206 70.554 −1.567 41.568 1.00 27.79 7 ATOM 3708 CA LYS B 206 69.949 −1.137 42.812 1.00 28.48 6 ATOM 3709 C LYS B 206 69.794 0.379 42.849 1.00 26.89 6 ATOM 3710 O LYS B 206 68.729 0.847 43.295 1.00 26.06 8 ATOM 3711 CB LYS B 206 70.814 −1.650 44.005 1.00 31.12 6 ATOM 3712 CG LYS B 206 70.702 −3.191 44.056 1.00 35.12 6 ATOM 3713 CD LYS B 206 71.439 −3.803 45.235 1.00 38.80 6 ATOM 3714 CE LYS B 206 71.267 −5.329 45.230 1.00 41.11 6 ATOM 3715 NZ LYS B 206 72.055 −5.939 46.361 1.00 44.45 7 ATOM 3716 N VAL B 207 70.786 1.151 42.450 1.00 24.10 7 ATOM 3717 CA VAL B 207 70.698 2.623 42.437 1.00 23.57 6 ATOM 3718 C VAL B 207 69.692 3.075 41.353 1.00 25.00 6 ATOM 3719 O VAL B 207 68.785 3.854 41.709 1.00 25.30 8 ATOM 3720 CB VAL B 207 72.075 3.263 42.273 1.00 25.80 6 ATOM 3721 CG1 VAL B 207 71.998 4.765 42.088 1.00 24.61 6 ATOM 3722 CG2 VAL B 207 72.941 2.900 43.507 1.00 26.07 6 ATOM 3723 N LEU B 208 69.679 2.455 40.200 1.00 25.37 7 ATOM 3724 CA LEU B 208 68.640 2.782 39.185 1.00 25.10 6 ATOM 3725 C LEU B 208 67.243 2.553 39.694 1.00 24.92 6 ATOM 3726 O LEU B 208 66.280 3.338 39.468 1.00 25.42 8 ATOM 3727 CB LEU B 208 68.989 1.910 37.985 1.00 26.66 6 ATOM 3728 CG LEU B 208 68.261 2.079 36.661 1.00 30.34 6 ATOM 3729 CD1 LEU B 208 68.389 3.525 36.163 1.00 32.04 6 ATOM 3730 CD2 LEU B 208 68.793 1.084 35.646 1.00 31.70 6 ATOM 3731 N SER B 209 67.019 1.416 40.355 1.00 26.22 7 ATOM 3732 CA SER B 209 65.726 1.035 40.907 1.00 29.64 6 ATOM 3733 C SER B 209 65.293 2.025 41.988 1.00 30.28 6 ATOM 3734 O SER B 209 64.107 2.380 42.055 1.00 30.20 8 ATOM 3735 CB SER B 209 65.710 −0.386 41.480 1.00 30.00 6 ATOM 3736 OG SER B 209 65.923 −1.312 40.425 1.00 32.79 8 ATOM 3737 N SER B 210 66.262 2.526 42.772 1.00 29.87 7 ATOM 3738 CA SER B 210 65.938 3.533 43.764 1.00 30.73 6 ATOM 3739 C SER B 210 65.469 4.839 43.141 1.00 28.63 6 ATOM 3740 O SER B 210 64.551 5.481 43.694 1.00 30.02 8 ATOM 3741 CB SER B 210 67.171 3.837 44.652 1.00 33.65 6 ATOM 3742 OG SER B 210 66.847 4.965 45.451 1.00 38.88 8 ATOM 3743 N ILE B 211 66.115 5.259 42.067 1.00 26.67 7 ATOM 3744 CA ILE B 211 65.727 6.462 41.337 1.00 26.97 6 ATOM 3745 C ILE B 211 64.283 6.278 40.860 1.00 29.84 6 ATOM 3746 O ILE B 211 63.426 7.151 41.011 1.00 29.98 8 ATOM 3747 CB ILE B 211 66.584 6.759 40.124 1.00 26.70 6 ATOM 3748 CG1 ILE B 211 68.031 7.036 40.607 1.00 26.03 6 ATOM 3749 CG2 ILE B 211 66.046 7.935 39.290 1.00 27.20 6 ATOM 3750 CD1 ILE B 211 69.081 7.179 39.551 1.00 25.43 6 ATOM 3751 N ALA B 212 64.062 5.111 40.250 1.00 29.63 7 ATOM 3752 CA ALA B 212 62.703 4.840 39.732 1.00 31.76 6 ATOM 3753 C ALA B 212 61.680 4.874 40.827 1.00 33.70 6 ATOM 3754 O ALA B 212 60.601 5.488 40.669 1.00 35.70 8 ATOM 3755 CB ALA B 212 62.713 3.477 39.041 1.00 30.18 6 ATOM 3756 N ASP B 213 61.985 4.267 41.976 1.00 35.57 7 ATOM 3757 CA ASP B 213 61.051 4.267 43.097 1.00 37.44 6 ATOM 3758 C ASP B 213 60.766 5.705 43.541 1.00 38.51 6 ATOM 3759 O ASP B 213 59.588 5.981 43.821 1.00 39.54 8 ATOM 3760 CB ASP B 213 61.540 3.469 44.294 1.00 40.83 6 ATOM 3761 CG ASP B 213 61.594 1.978 44.075 1.00 43.42 6 ATOM 3762 OD1 ASP B 213 60.952 1.468 43.127 1.00 44.23 8 ATOM 3763 OD2 ASP B 213 62.266 1.294 44.889 1.00 45.13 8 ATOM 3764 N LYS B 214 61.739 6.605 43.622 1.00 36.89 7 ATOM 3765 CA LYS B 214 61.439 7.980 44.023 1.00 37.14 6 ATOM 3766 C LYS B 214 60.553 8.695 43.015 1.00 38.10 6 ATOM 3767 O LYS B 214 59.689 9.521 43.354 1.00 38.08 8 ATOM 3768 CB LYS B 214 62.734 8.783 44.210 1.00 35.35 6 ATOM 3769 CG LYS B 214 63.592 8.274 45.353 1.00 34.18 6 ATOM 3770 CD LYS B 214 64.924 9.016 45.447 1.00 33.76 6 ATOM 3771 CE LYS B 214 65.708 8.660 46.703 1.00 35.46 6 ATOM 3772 NZ LYS B 214 66.968 9.471 46.836 1.00 33.81 7 ATOM 3773 N LEU B 215 60.824 8.468 41.720 1.00 37.41 7 ATOM 3774 CA LEU B 215 60.005 9.116 40.679 1.00 38.52 6 ATOM 3775 C LEU B 215 58.575 8.587 40.776 1.00 41.72 6 ATOM 3776 O LEU B 215 57.606 9.372 40.631 1.00 41.98 8 ATOM 3777 CB LEU B 215 60.604 8.904 39.310 1.00 37.43 6 ATOM 3778 CG LEU B 215 61.897 9.594 38.900 1.00 36.45 6 ATOM 3779 CD1 LEU B 215 62.313 9.105 37.529 1.00 36.60 6 ATOM 3780 CD2 LEU B 215 61.767 11.119 38.869 1.00 37.66 6 ATOM 3781 N GLN B 216 58.409 7.300 41.061 1.00 42.52 7 ATOM 3782 CA GLN B 216 57.077 6.739 41.231 1.00 46.61 6 ATOM 3783 C GLN B 216 56.353 7.337 42.439 1.00 47.19 6 ATOM 3784 O GLN B 216 55.125 7.438 42.427 1.00 48.78 8 ATOM 3785 CB GLN B 216 57.069 5.232 41.449 1.00 48.29 6 ATOM 3786 CG GLN B 216 57.290 4.444 40.180 1.00 53.02 6 ATOM 3787 CD GLN B 216 56.839 3.002 40.322 1.00 54.94 6 ATOM 3788 OE1 GLN B 216 55.736 2.658 39.896 1.00 57.54 8 ATOM 3789 NE2 GLN B 216 57.710 2.210 40.927 1.00 55.50 7 ATOM 3790 N ALA B 217 57.092 7.678 43.486 1.00 46.68 7 ATOM 3791 CA ALA B 217 56.502 8.282 44.665 1.00 47.12 6 ATOM 3792 C ALA B 217 56.114 9.746 44.444 1.00 46.63 6 ATOM 3793 O ALA B 217 55.403 10.274 45.308 1.00 47.81 8 ATOM 3794 CB ALA B 217 57.460 8.177 45.853 1.00 46.15 6 ATOM 3795 N GLY B 218 56.519 10.406 43.374 1.00 45.52 7 ATOM 3796 CA GLY B 218 56.156 11.790 43.127 1.00 45.00 6 ATOM 3797 C GLY B 218 57.308 12.764 43.230 1.00 45.03 6 ATOM 3798 O GLY B 218 57.199 13.970 42.964 1.00 45.86 8 ATOM 3799 N GLU B 219 58.491 12.255 43.605 1.00 43.84 7 ATOM 3800 CA GLU B 219 59.664 13.121 43.708 1.00 43.09 6 ATOM 3801 C GLU B 219 60.052 13.746 42.388 1.00 40.95 6 ATOM 3802 O GLU B 219 60.141 13.088 41.333 1.00 39.42 8 ATOM 3803 CB GLU B 219 60.804 12.270 44.287 1.00 45.88 6 ATOM 3804 CG GLU B 219 61.238 12.787 45.633 1.00 50.50 6 ATOM 3805 CD GLU B 219 62.401 12.048 46.269 1.00 52.33 6 ATOM 3806 OE1 GLU B 219 62.065 11.125 47.052 1.00 54.16 8 ATOM 3807 OE2 GLU B 219 63.564 12.388 46.016 1.00 53.19 8 ATOM 3808 N ARG B 220 60.247 15.065 42.373 1.00 38.26 7 ATOM 3809 CA ARG B 220 60.572 15.785 41.151 1.00 38.87 6 ATOM 3810 C ARG B 220 61.803 16.664 41.272 1.00 38.94 6 ATOM 3811 O ARG B 220 62.119 17.358 40.305 1.00 39.85 8 ATOM 3812 CB ARG B 220 59.396 16.676 40.670 1.00 39.03 6 ATOM 3813 CG ARG B 220 58.187 15.871 40.179 1.00 39.62 6 ATOM 3814 CD ARG B 220 58.562 15.016 38.972 1.00 39.07 6 ATOM 3815 NE ARG B 220 57.490 14.110 38.632 1.00 39.25 7 ATOM 3816 CZ ARG B 220 57.184 12.886 39.019 1.00 39.75 6 ATOM 3817 NH1 ARG B 220 57.946 12.211 39.893 1.00 39.07 7 ATOM 3818 NH2 ARG B 220 56.073 12.331 38.529 1.00 38.25 7 ATOM 3819 N ASP B 221 62.564 16.577 42.361 1.00 38.00 7 ATOM 3820 CA ASP B 221 63.792 17.372 42.433 1.00 38.21 6 ATOM 3821 C ASP B 221 64.911 16.557 41.791 1.00 36.88 6 ATOM 3822 O ASP B 221 65.691 15.899 42.474 1.00 36.84 8 ATOM 3823 CB ASP B 221 64.146 17.760 43.866 1.00 40.08 6 ATOM 3824 CG ASP B 221 65.276 18.775 43.867 1.00 40.98 6 ATOM 3825 OD1 ASP B 221 66.189 18.865 43.017 1.00 40.33 8 ATOM 3826 OD2 ASP B 221 65.237 19.583 44.824 1.00 45.27 8 ATOM 3827 N LEU B 222 64.940 16.559 40.472 1.00 36.51 7 ATOM 3828 CA LEU B 222 65.839 15.703 39.697 1.00 35.37 6 ATOM 3829 C LEU B 222 67.312 15.852 40.004 1.00 34.02 6 ATOM 3830 O LEU B 222 68.053 14.855 40.041 1.00 31.24 8 ATOM 3831 CB LEU B 222 65.575 15.983 38.203 1.00 35.83 6 ATOM 3832 CG LEU B 222 64.144 15.686 37.720 1.00 38.11 6 ATOM 3833 CD1 LEU B 222 64.187 15.314 36.239 1.00 38.86 6 ATOM 3834 CD2 LEU B 222 63.430 14.608 38.526 1.00 36.91 6 ATOM 3835 N ASP B 223 67.763 17.101 40.153 1.00 33.49 7 ATOM 3836 CA ASP B 223 69.154 17.349 40.442 1.00 33.63 6 ATOM 3837 C ASP B 223 69.524 16.656 41.751 1.00 31.73 6 ATOM 3838 O ASP B 223 70.620 16.132 41.870 1.00 31.34 8 ATOM 3839 CB ASP B 223 69.494 18.827 40.653 1.00 34.33 6 ATOM 3840 N GLU B 224 68.635 16.790 42.733 1.00 31.71 7 ATOM 3841 CA GLU B 224 68.909 16.161 44.035 1.00 31.51 6 ATOM 3842 C GLU B 224 68.836 14.656 43.974 1.00 29.02 6 ATOM 3843 O GLU B 224 69.667 13.945 44.502 1.00 28.00 8 ATOM 3844 CB GLU B 224 67.907 16.696 45.089 1.00 34.56 6 ATOM 3845 CG GLU B 224 68.123 16.063 46.454 1.00 37.72 6 ATOM 3846 CD GLU B 224 69.389 16.542 47.140 1.00 42.79 6 ATOM 3847 OE1 GLU B 224 70.120 17.403 46.574 1.00 43.28 8 ATOM 3848 OE2 GLU B 224 69.660 16.051 48.273 1.00 43.45 8 ATOM 3849 N ILE B 225 67.863 14.079 43.231 1.00 27.24 7 ATOM 3850 CA ILE B 225 67.835 12.642 43.056 1.00 26.19 6 ATOM 3851 C ILE B 225 69.109 12.145 42.417 1.00 25.15 6 ATOM 3852 O ILE B 225 69.651 11.121 42.828 1.00 26.25 8 ATOM 3853 CB ILE B 225 66.632 12.214 42.152 1.00 28.29 6 ATOM 3854 CG1 ILE B 225 65.340 12.494 42.878 1.00 29.03 6 ATOM 3855 CG2 ILE B 225 66.803 10.740 41.776 1.00 25.65 6 ATOM 3856 CD1 ILE B 225 64.109 12.596 42.001 1.00 31.93 6 ATOM 3857 N ILE B 226 69.578 12.801 41.373 1.00 26.43 7 ATOM 3858 CA ILE B 226 70.786 12.406 40.641 1.00 25.84 6 ATOM 3859 C ILE B 226 72.040 12.551 41.500 1.00 27.10 6 ATOM 3860 O ILE B 226 72.923 11.716 41.451 1.00 24.94 8 ATOM 3861 CB ILE B 226 70.923 13.170 39.304 1.00 27.17 6 ATOM 3862 CG1 ILE B 226 69.753 12.662 38.429 1.00 27.18 6 ATOM 3863 CG2 ILE B 226 72.280 12.981 38.632 1.00 27.48 6 ATOM 3864 CD1 ILE B 226 69.562 13.504 37.159 1.00 27.31 6 ATOM 3865 N THR B 227 72.095 13.642 42.283 1.00 25.81 7 ATOM 3866 CA THR B 227 73.300 13.811 43.112 1.00 25.80 6 ATOM 3867 C THR B 227 73.368 12.725 44.157 1.00 24.81 6 ATOM 3868 O THR B 227 74.457 12.188 44.484 1.00 23.72 8 ATOM 3869 CB THR B 227 73.230 15.226 43.714 1.00 25.87 6 ATOM 3870 OG1 THR B 227 73.461 16.226 42.719 1.00 27.10 8 ATOM 3871 CG2 THR B 227 74.317 15.419 44.776 1.00 30.13 6 ATOM 3872 N ILE B 228 72.202 12.447 44.753 1.00 21.50 7 ATOM 3873 CA ILE B 228 72.230 11.384 45.756 1.00 21.63 6 ATOM 3874 C ILE B 228 72.645 10.046 45.160 1.00 23.87 6 ATOM 3875 O ILE B 228 73.410 9.242 45.679 1.00 22.19 8 ATOM 3876 CB ILE B 228 70.892 11.236 46.481 1.00 21.84 6 ATOM 3877 CG1 ILE B 228 70.746 12.501 47.397 1.00 24.08 6 ATOM 3878 CG2 ILE B 228 70.762 9.964 47.278 1.00 22.76 6 ATOM 3879 CD1 ILE B 228 69.295 12.583 47.901 1.00 26.19 6 ATOM 3880 N ALA B 229 72.035 9.747 43.962 1.00 23.45 7 ATOM 3881 CA ALA B 229 72.386 8.510 43.308 1.00 24.32 6 ATOM 3882 C ALA B 229 73.835 8.419 42.943 1.00 21.10 6 ATOM 3883 O ALA B 229 74.403 7.325 43.107 1.00 23.01 8 ATOM 3884 CB ALA B 229 71.481 8.404 42.050 1.00 22.78 6 ATOM 3885 N GLY B 230 74.533 9.496 42.596 1.00 22.98 7 ATOM 3886 CA GLY B 230 75.940 9.540 42.325 1.00 25.69 6 ATOM 3887 C GLY B 230 76.731 9.266 43.636 1.00 25.98 6 ATOM 3888 O GLY B 230 77.669 8.455 43.656 1.00 23.67 8 ATOM 3889 N GLN B 231 76.233 9.789 44.748 1.00 25.92 7 ATOM 3890 CA GLN B 231 76.907 9.478 46.035 1.00 27.99 6 ATOM 3891 C GLN B 231 76.700 8.048 46.427 1.00 26.47 6 ATOM 3892 O GLN B 231 77.666 7.384 46.850 1.00 25.84 8 ATOM 3893 CB GLN B 231 76.407 10.471 47.120 1.00 28.03 6 ATOM 3894 CG GLN B 231 76.834 10.043 48.531 1.00 32.38 6 ATOM 3895 CD GLN B 231 78.316 10.219 48.756 1.00 32.95 6 ATOM 3896 OE1 GLN B 231 79.045 10.701 47.905 1.00 33.95 8 ATOM 3897 NE2 GLN B 231 78.780 9.786 49.922 1.00 36.62 7 ATOM 3898 N GLU B 232 75.516 7.434 46.178 1.00 26.86 7 ATOM 3899 CA GLU B 232 75.285 6.024 46.475 1.00 25.40 6 ATOM 3900 C GLU B 232 76.193 5.139 45.605 1.00 27.57 6 ATOM 3901 O GLU B 232 76.802 4.178 46.110 1.00 28.11 8 ATOM 3902 CB GLU B 232 73.827 5.559 46.287 1.00 27.07 6 ATOM 3903 CG GLU B 232 72.820 6.282 47.171 1.00 30.63 6 ATOM 3904 CD GLU B 232 71.375 5.946 46.930 1.00 34.51 6 ATOM 3905 OE1 GLU B 232 71.033 5.379 45.860 1.00 37.23 8 ATOM 3906 OE2 GLU B 232 70.510 6.232 47.794 1.00 35.98 8 ATOM 3907 N LEU B 233 76.346 5.489 44.313 1.00 26.60 7 ATOM 3908 CA LEU B 233 77.272 4.700 43.490 1.00 26.30 6 ATOM 3909 C LEU B 233 78.710 4.784 44.024 1.00 28.83 6 ATOM 3910 O LEU B 233 79.402 3.781 44.040 1.00 28.19 8 ATOM 3911 CB LEU B 233 77.171 5.171 42.025 1.00 27.72 6 ATOM 3912 CG LEU B 233 75.816 4.809 41.372 1.00 26.70 6 ATOM 3913 CD1 LEU B 233 75.511 5.576 40.104 1.00 27.51 6 ATOM 3914 CD2 LEU B 233 75.819 3.312 41.048 1.00 28.08 6 ATOM 3915 N ASN B 234 79.166 6.006 44.330 1.00 31.21 7 ATOM 3916 CA ASN B 234 80.540 6.248 44.790 1.00 32.86 6 ATOM 3917 C ASN B 234 80.761 5.404 46.020 1.00 32.80 6 ATOM 3918 O ASN B 234 81.764 4.675 46.099 1.00 34.18 8 ATOM 3919 CB ASN B 234 80.775 7.750 45.048 1.00 33.46 6 ATOM 3920 CG ASN B 234 82.187 8.099 45.503 1.00 38.46 6 ATOM 3921 OD1 ASN B 234 82.545 7.889 46.687 1.00 39.27 8 ATOM 3922 ND2 ASN B 234 83.042 8.646 44.636 1.00 38.37 7 ATOM 3923 N GLU B 235 79.781 5.385 46.942 1.00 32.30 7 ATOM 3924 CA GLU B 235 79.995 4.556 48.156 1.00 34.69 6 ATOM 3925 C GLU B 235 80.036 3.082 47.880 1.00 35.00 6 ATOM 3926 O GLU B 235 80.783 2.325 48.548 1.00 34.91 8 ATOM 3927 CB GLU B 235 78.927 4.941 49.210 1.00 35.01 6 ATOM 3928 N LYS B 236 79.431 2.541 46.819 1.00 32.85 7 ATOM 3929 CA LYS B 236 79.476 1.161 46.438 1.00 32.12 6 ATOM 3930 C LYS B 236 80.733 0.795 45.662 1.00 31.23 6 ATOM 3931 O LYS B 236 81.027 −0.387 45.442 1.00 32.24 8 ATOM 3932 CB LYS B 236 78.257 0.838 45.530 1.00 31.56 6 ATOM 3933 CG LYS B 236 76.968 0.739 46.321 1.00 33.04 6 ATOM 3934 CD LYS B 236 75.825 0.425 45.347 1.00 34.58 6 ATOM 3935 CE LYS B 236 74.486 0.657 46.017 1.00 38.11 6 ATOM 3936 NZ LYS B 236 74.152 −0.406 47.008 1.00 41.00 7 ATOM 3937 N GLY B 237 81.463 1.790 45.196 1.00 31.15 7 ATOM 3938 CA GLY B 237 82.701 1.595 44.467 1.00 32.69 6 ATOM 3939 C GLY B 237 82.728 2.025 43.030 1.00 33.87 6 ATOM 3940 O GLY B 237 83.730 1.798 42.345 1.00 36.00 8 ATOM 3941 N PHE B 238 81.635 2.625 42.522 1.00 30.77 7 ATOM 3942 CA PHE B 238 81.579 3.079 41.154 1.00 31.26 6 ATOM 3943 C PHE B 238 82.111 4.488 41.041 1.00 32.04 6 ATOM 3944 O PHE B 238 82.216 5.186 42.067 1.00 32.73 8 ATOM 3945 CB PHE B 238 80.125 3.016 40.628 1.00 31.33 6 ATOM 3946 CG PHE B 238 79.481 1.668 40.628 1.00 29.12 6 ATOM 3947 CD1 PHE B 238 78.935 1.079 41.736 1.00 29.70 6 ATOM 3948 CD2 PHE B 238 79.401 0.975 39.390 1.00 29.67 6 ATOM 3949 CE1 PHE B 238 78.325 −0.181 41.661 1.00 30.02 6 ATOM 3950 CE2 PHE B 238 78.805 −0.265 39.328 1.00 28.39 6 ATOM 3951 CZ PHE B 238 78.268 −0.858 40.457 1.00 29.71 6 ATOM 3952 N ARG B 239 82.539 4.918 39.876 1.00 32.94 7 ATOM 3953 CA ARG B 239 83.050 6.269 39.716 1.00 35.90 6 ATOM 3954 C ARG B 239 82.426 6.906 38.487 1.00 38.53 6 ATOM 3955 O ARG B 239 81.735 6.244 37.694 1.00 38.62 8 ATOM 3956 CB ARG B 239 84.581 6.280 39.597 1.00 35.70 6 ATOM 3957 CG ARG B 239 85.340 5.894 40.856 1.00 36.08 6 ATOM 3958 CD ARG B 239 85.108 6.926 41.956 1.00 35.58 6 ATOM 3959 NE ARG B 239 85.710 6.612 43.215 1.00 36.21 7 ATOM 3960 CZ ARG B 239 85.280 5.815 44.190 1.00 37.41 6 ATOM 3961 NH1 ARG B 239 84.113 5.159 44.129 1.00 35.39 7 ATOM 3962 NH2 ARG B 239 86.015 5.707 45.288 1.00 35.70 7 ATOM 3963 N ALA B 240 82.667 8.199 38.339 1.00 38.40 7 ATOM 3964 CA ALA B 240 82.310 8.977 37.152 1.00 39.45 6 ATOM 3965 C ALA B 240 80.954 8.630 36.553 1.00 39.96 6 ATOM 3966 O ALA B 240 80.846 8.388 35.348 1.00 41.59 8 ATOM 3967 CB ALA B 240 83.408 8.761 36.103 1.00 39.64 6 ATOM 3968 N ASP B 241 79.899 8.687 37.369 1.00 39.86 7 ATOM 3969 CA ASP B 241 78.567 8.382 36.881 1.00 37.91 6 ATOM 3970 C ASP B 241 78.087 9.495 35.947 1.00 39.44 6 ATOM 3971 O ASP B 241 78.464 10.658 36.063 1.00 38.78 8 ATOM 3972 CB ASP B 241 77.554 8.232 38.028 1.00 39.68 6 ATOM 3973 CG ASP B 241 77.464 9.573 38.758 1.00 42.34 6 ATOM 3974 OD1 ASP B 241 76.577 10.419 38.447 1.00 44.14 8 ATOM 3975 OD2 ASP B 241 78.353 9.828 39.610 1.00 41.04 8 ATOM 3976 N ASP B 242 77.220 9.122 35.028 1.00 36.17 7 ATOM 3977 CA ASP B 242 76.543 10.050 34.122 1.00 36.78 6 ATOM 3978 C ASP B 242 75.102 9.548 34.108 1.00 32.97 6 ATOM 3979 O ASP B 242 74.890 8.412 33.654 1.00 32.78 8 ATOM 3980 CB ASP B 242 77.160 10.107 32.755 1.00 41.35 6 ATOM 3981 CG ASP B 242 76.317 10.792 31.704 1.00 46.81 6 ATOM 3982 OD1 ASP B 242 76.414 10.318 30.543 1.00 50.98 8 ATOM 3983 OD2 ASP B 242 75.539 11.741 31.944 1.00 49.34 8 ATOM 3984 N ILE B 243 74.204 10.301 34.710 1.00 29.36 7 ATOM 3985 CA ILE B 243 72.817 9.893 34.861 1.00 27.87 6 ATOM 3986 C ILE B 243 71.890 10.907 34.213 1.00 28.93 6 ATOM 3987 O ILE B 243 71.986 12.098 34.489 1.00 28.18 8 ATOM 3988 CB ILE B 243 72.407 9.746 36.339 1.00 28.09 6 ATOM 3989 CG1 ILE B 243 73.240 8.680 37.065 1.00 28.98 6 ATOM 3990 CG2 ILE B 243 70.934 9.373 36.477 1.00 26.56 6 ATOM 3991 CD1 ILE B 243 73.044 8.655 38.575 1.00 28.71 6 ATOM 3992 N GLN B 244 70.912 10.442 33.437 1.00 27.35 7 ATOM 3993 CA GLN B 244 69.944 11.390 32.837 1.00 29.56 6 ATOM 3994 C GLN B 244 68.550 10.906 33.126 1.00 28.63 6 ATOM 3995 O GLN B 244 68.328 9.670 33.170 1.00 28.44 8 ATOM 3996 CB GLN B 244 70.154 11.546 31.342 1.00 32.37 6 ATOM 3997 CG GLN B 244 71.494 11.871 30.754 1.00 33.10 6 ATOM 3998 N ILE B 245 67.580 11.792 33.287 1.00 28.47 7 ATOM 3999 CA ILE B 245 66.194 11.454 33.560 1.00 27.98 6 ATOM 4000 C ILE B 245 65.367 12.295 32.544 1.00 29.53 6 ATOM 4001 O ILE B 245 65.647 13.473 32.427 1.00 28.72 8 ATOM 4002 CB ILE B 245 65.647 11.723 34.955 1.00 30.08 6 ATOM 4003 CG1 ILE B 245 66.275 10.837 36.048 1.00 31.65 6 ATOM 4004 CG2 ILE B 245 64.136 11.475 34.988 1.00 30.80 6 ATOM 4005 CD1 ILE B 245 65.994 11.415 37.433 1.00 33.41 6 ATOM 4006 N ARG B 246 64.608 11.578 31.703 1.00 28.63 7 ATOM 4007 CA ARG B 246 63.903 12.319 30.635 1.00 29.40 6 ATOM 4008 C ARG B 246 62.475 11.841 30.597 1.00 29.33 6 ATOM 4009 O ARG B 246 62.198 10.775 31.136 1.00 29.29 8 ATOM 4010 CB ARG B 246 64.481 12.084 29.252 1.00 33.51 6 ATOM 4011 CG ARG B 246 65.896 12.479 29.026 1.00 37.29 6 ATOM 4012 CD ARG B 246 66.517 12.212 27.672 1.00 42.16 6 ATOM 4013 NE ARG B 246 67.527 13.251 27.472 1.00 47.11 7 ATOM 4014 CZ ARG B 246 68.770 13.142 27.056 1.00 50.44 6 ATOM 4015 NH1 ARG B 246 69.318 11.970 26.737 1.00 53.10 7 ATOM 4016 NH2 ARG B 246 69.502 14.252 26.974 1.00 51.57 7 ATOM 4017 N ASP B 247 61.544 12.634 30.039 1.00 28.70 7 ATOM 4018 CA ASP B 247 60.185 12.189 29.792 1.00 29.87 6 ATOM 4019 C ASP B 247 60.289 11.146 28.656 1.00 25.96 6 ATOM 4020 O ASP B 247 60.989 11.431 27.671 1.00 27.47 8 ATOM 4021 CB ASP B 247 59.303 13.349 29.389 1.00 31.15 6 ATOM 4022 CG ASP B 247 57.894 13.014 28.997 1.00 33.47 6 ATOM 4023 OD1 ASP B 247 57.667 12.084 28.184 1.00 32.45 8 ATOM 4024 OD2 ASP B 247 56.982 13.703 29.524 1.00 33.36 8 ATOM 4025 N ALA B 248 59.759 9.981 28.873 1.00 27.20 7 ATOM 4026 CA ALA B 248 59.987 8.893 27.906 1.00 28.58 6 ATOM 4027 C ALA B 248 59.141 9.055 26.643 1.00 29.88 6 ATOM 4028 O ALA B 248 59.444 8.315 25.702 1.00 29.99 8 ATOM 4029 CB ALA B 248 59.652 7.572 28.566 1.00 28.03 6 ATOM 4030 N ASP B 249 58.121 9.877 26.724 1.00 28.08 7 ATOM 4031 CA ASP B 249 57.293 10.116 25.513 1.00 30.80 6 ATOM 4032 C ASP B 249 57.764 11.262 24.667 1.00 29.85 6 ATOM 4033 O ASP B 249 57.690 11.217 23.402 1.00 30.23 8 ATOM 4034 CB ASP B 249 55.853 10.392 25.955 1.00 32.78 6 ATOM 4035 CG ASP B 249 55.226 9.204 26.623 1.00 37.46 6 ATOM 4036 OD1 ASP B 249 55.538 8.084 26.164 1.00 39.14 8 ATOM 4037 OD2 ASP B 249 54.448 9.329 27.595 1.00 39.72 8 ATOM 4038 N THR B 250 58.264 12.361 25.283 1.00 26.32 7 ATOM 4039 CA THR B 250 58.710 13.526 24.523 1.00 27.61 6 ATOM 4040 C THR B 250 60.191 13.683 24.413 1.00 26.93 6 ATOM 4041 O THR B 250 60.785 14.328 23.570 1.00 28.19 8 ATOM 4042 CB THR B 250 58.162 14.831 25.186 1.00 30.35 6 ATOM 4043 OG1 THR B 250 58.797 14.978 26.457 1.00 31.06 8 ATOM 4044 CG2 THR B 250 56.677 14.760 25.380 1.00 32.40 6 ATOM 4045 N LEU B 251 60.891 12.958 25.324 1.00 27.41 7 ATOM 4046 CA LEU B 251 62.336 12.857 25.461 1.00 30.17 6 ATOM 4047 C LEU B 251 62.928 14.204 25.968 1.00 31.32 6 ATOM 4048 O LEU B 251 64.110 14.434 25.775 1.00 33.84 8 ATOM 4049 CB LEU B 251 63.096 12.483 24.205 1.00 30.53 6 ATOM 4050 CG LEU B 251 62.568 11.151 23.560 1.00 30.23 6 ATOM 4051 CD1 LEU B 251 63.382 10.891 22.307 1.00 31.95 6 ATOM 4052 CD2 LEU B 251 62.575 10.004 24.541 1.00 30.44 6 ATOM 4053 N LEU B 252 62.054 15.017 26.483 1.00 33.09 7 ATOM 4054 CA LEU B 252 62.441 16.323 27.015 1.00 34.68 6 ATOM 4055 C LEU B 252 62.530 16.162 28.519 1.00 35.10 6 ATOM 4056 O LEU B 252 62.436 15.037 29.003 1.00 30.04 8 ATOM 4057 CB LEU B 252 61.439 17.401 26.633 1.00 35.48 6 ATOM 4058 CG LEU B 252 61.476 17.664 25.106 1.00 38.16 6 ATOM 4059 CD1 LEU B 252 60.219 18.416 24.715 1.00 38.56 6 ATOM 4060 CD2 LEU B 252 62.782 18.361 24.789 1.00 38.57 6 ATOM 4061 N GLU B 253 62.625 17.316 29.217 1.00 36.82 7 ATOM 4062 CA GLU B 253 62.731 17.220 30.668 1.00 39.59 6 ATOM 4063 C GLU B 253 61.417 16.777 31.259 1.00 39.50 6 ATOM 4064 O GLU B 253 60.403 17.042 30.591 1.00 40.91 8 ATOM 4065 CB GLU B 253 63.103 18.586 31.274 1.00 42.93 6 ATOM 4066 CG GLU B 253 64.342 19.202 30.643 1.00 48.27 6 ATOM 4067 CD GLU B 253 65.560 18.356 30.999 1.00 51.88 6 ATOM 4068 OE1 GLU B 253 65.758 18.143 32.226 1.00 54.42 8 ATOM 4069 OE2 GLU B 253 66.259 17.915 30.063 1.00 53.71 8 ATOM 4070 N VAL B 254 61.405 16.130 32.403 1.00 39.00 7 ATOM 4071 CA VAL B 254 60.167 15.751 33.062 1.00 40.35 6 ATOM 4072 C VAL B 254 59.384 16.991 33.488 1.00 43.05 6 ATOM 4073 O VAL B 254 59.955 17.997 33.903 1.00 42.79 8 ATOM 4074 CB VAL B 254 60.425 14.856 34.285 1.00 39.32 6 ATOM 4075 CG1 VAL B 254 59.162 14.614 35.088 1.00 37.70 6 ATOM 4076 CG2 VAL B 254 61.054 13.553 33.783 1.00 38.29 6 ATOM 4077 N SER B 255 58.070 16.937 33.293 1.00 46.50 7 ATOM 4078 CA SER B 255 57.178 18.041 33.641 1.00 47.57 6 ATOM 4079 C SER B 255 56.027 17.520 34.498 1.00 48.72 6 ATOM 4080 O SER B 255 56.063 16.436 35.062 1.00 49.33 8 ATOM 4081 CB SER B 255 56.663 18.739 32.379 1.00 47.97 6 ATOM 4082 OG SER B 255 55.566 18.022 31.814 1.00 50.04 8 ATOM 4083 N GLU B 256 54.990 18.358 34.593 1.00 48.58 7 ATOM 4084 CA GLU B 256 53.787 18.010 35.346 1.00 49.19 6 ATOM 4085 C GLU B 256 52.838 17.201 34.488 1.00 49.15 6 ATOM 4086 O GLU B 256 51.953 16.493 34.969 1.00 50.39 8 ATOM 4087 CB GLU B 256 53.154 19.321 35.844 1.00 49.68 6 ATOM 4088 N THR B 257 53.078 17.241 33.177 1.00 48.71 7 ATOM 4089 CA THR B 257 52.306 16.471 32.211 1.00 49.54 6 ATOM 4090 C THR B 257 52.962 15.121 31.914 1.00 48.26 6 ATOM 4091 O THR B 257 52.333 14.259 31.285 1.00 48.37 8 ATOM 4092 CB THR B 257 52.146 17.265 30.913 1.00 50.65 6 ATOM 4093 OG1 THR B 257 53.430 17.717 30.454 1.00 52.73 8 ATOM 4094 CG2 THR B 257 51.277 18.496 31.154 1.00 52.44 6 ATOM 4095 N SER B 258 54.201 14.933 32.368 1.00 44.00 7 ATOM 4096 CA SER B 258 54.923 13.690 32.124 1.00 43.02 6 ATOM 4097 C SER B 258 54.197 12.470 32.665 1.00 41.05 6 ATOM 4098 O SER B 258 53.785 12.435 33.808 1.00 40.25 8 ATOM 4099 CB SER B 258 56.315 13.710 32.765 1.00 39.95 6 ATOM 4100 OG SER B 258 57.171 14.561 32.020 1.00 37.63 8 ATOM 4101 N LYS B 259 54.041 11.453 31.819 1.00 40.55 7 ATOM 4102 CA LYS B 259 53.347 10.253 32.275 1.00 40.93 6 ATOM 4103 C LYS B 259 54.339 9.094 32.390 1.00 38.96 6 ATOM 4104 O LYS B 259 54.036 8.130 33.071 1.00 39.56 8 ATOM 4105 CB LYS B 259 52.193 9.870 31.340 1.00 44.20 6 ATOM 4106 CG LYS B 259 51.223 11.038 31.184 1.00 47.43 6 ATOM 4107 CD LYS B 259 49.868 10.656 30.608 1.00 50.95 6 ATOM 4108 CE LYS B 259 48.814 11.646 31.143 1.00 52.15 6 ATOM 4109 NZ LYS B 259 47.678 11.728 30.177 1.00 54.34 7 ATOM 4110 N ARG B 260 55.446 9.187 31.695 1.00 38.03 7 ATOM 4111 CA ARG B 260 56.469 8.146 31.706 1.00 36.81 6 ATOM 4112 C ARG B 260 57.852 8.765 31.794 1.00 33.36 6 ATOM 4113 O ARG B 260 58.150 9.717 31.075 1.00 30.91 8 ATOM 4114 CB ARG B 260 56.438 7.267 30.445 1.00 38.22 6 ATOM 4115 CG ARG B 260 55.182 6.504 30.103 1.00 42.83 6 ATOM 4116 CD ARG B 260 55.389 5.584 28.896 1.00 43.79 6 ATOM 4117 NE ARG B 260 54.174 4.856 28.536 1.00 46.34 7 ATOM 4118 N ALA B 261 58.808 8.142 32.519 1.00 31.91 7 ATOM 4119 CA ALA B 261 60.182 8.623 32.486 1.00 28.39 6 ATOM 4120 C ALA B 261 61.176 7.524 32.106 1.00 25.89 6 ATOM 4121 O ALA B 261 60.882 6.354 32.381 1.00 29.01 8 ATOM 4122 CB ALA B 261 60.695 9.169 33.836 1.00 29.25 6 ATOM 4123 N VAL B 262 62.238 7.874 31.454 1.00 27.17 7 ATOM 4124 CA VAL B 262 63.325 6.947 31.122 1.00 29.12 6 ATOM 4125 C VAL B 262 64.544 7.432 31.944 1.00 28.50 6 ATOM 4126 O VAL B 262 64.860 8.605 31.932 1.00 27.83 8 ATOM 4127 CB VAL B 262 63.659 6.838 29.647 1.00 30.51 6 ATOM 4128 CG1 VAL B 262 63.902 8.231 29.043 1.00 30.91 6 ATOM 4129 CG2 VAL B 262 64.881 5.958 29.356 1.00 30.63 6 ATOM 4130 N ILE B 263 65.221 6.505 32.611 1.00 29.18 7 ATOM 4131 CA ILE B 263 66.406 6.792 33.454 1.00 27.39 6 ATOM 4132 C ILE B 263 67.590 6.119 32.790 1.00 25.94 6 ATOM 4133 O ILE B 263 67.437 4.906 32.507 1.00 25.04 8 ATOM 4134 CB ILE B 263 66.243 6.278 34.881 1.00 29.45 6 ATOM 4135 CG1 ILE B 263 64.898 6.687 35.497 1.00 29.18 6 ATOM 4136 CG2 ILE B 263 67.369 6.819 35.758 1.00 29.13 6 ATOM 4137 CD1 ILE B 263 64.395 5.672 36.508 1.00 32.09 6 ATOM 4138 N LEU B 264 68.626 6.784 32.377 1.00 25.66 7 ATOM 4139 CA LEU B 264 69.795 6.289 31.701 1.00 27.04 6 ATOM 4140 C LEU B 264 70.978 6.430 32.666 1.00 29.07 6 ATOM 4141 O LEU B 264 71.152 7.574 33.143 1.00 29.50 8 ATOM 4142 CB LEU B 264 70.153 7.070 30.438 1.00 29.75 6 ATOM 4143 CG LEU B 264 68.950 7.229 29.452 1.00 32.20 6 ATOM 4144 CD1 LEU B 264 69.399 8.095 28.298 1.00 33.01 6 ATOM 4145 CD2 LEU B 264 68.453 5.842 29.091 1.00 31.89 6 ATOM 4146 N VAL B 265 71.753 5.394 32.886 1.00 29.03 7 ATOM 4147 CA VAL B 265 72.864 5.494 33.821 1.00 32.13 6 ATOM 4148 C VAL B 265 74.099 4.822 33.213 1.00 34.01 6 ATOM 4149 O VAL B 265 74.044 3.750 32.557 1.00 34.46 8 ATOM 4150 CB VAL B 265 72.642 4.856 35.202 1.00 32.74 6 ATOM 4151 CG1 VAL B 265 71.525 5.474 36.025 1.00 33.45 6 ATOM 4152 CG2 VAL B 265 72.331 3.361 35.046 1.00 33.30 6 ATOM 4153 N ALA B 266 75.219 5.485 33.397 1.00 33.41 7 ATOM 4154 CA ALA B 266 76.501 4.926 33.000 1.00 32.14 6 ATOM 4155 C ALA B 266 77.411 5.092 34.221 1.00 32.17 6 ATOM 4156 O ALA B 266 77.390 6.213 34.746 1.00 32.13 8 ATOM 4157 CB ALA B 266 77.139 5.570 31.794 1.00 32.99 6 ATOM 4158 N ALA B 267 78.175 4.058 34.569 1.00 31.42 7 ATOM 4159 CA ALA B 267 79.107 4.338 35.679 1.00 32.75 6 ATOM 4160 C ALA B 267 80.356 3.503 35.491 1.00 35.34 6 ATOM 4161 O ALA B 267 80.213 2.423 34.884 1.00 36.90 8 ATOM 4162 CB ALA B 267 78.446 4.006 36.993 1.00 31.22 6 ATOM 4163 N TRP B 268 81.511 3.868 36.036 1.00 36.69 7 ATOM 4164 CA TRP B 268 82.665 2.974 35.881 1.00 38.65 6 ATOM 4165 C TRP B 268 82.910 2.113 37.105 1.00 40.28 6 ATOM 4166 O TRP B 268 82.777 2.579 38.235 1.00 38.57 8 ATOM 4167 CB TRP B 268 83.927 3.805 35.609 1.00 40.65 6 ATOM 4168 CG TRP B 268 83.860 4.563 34.319 1.00 43.80 6 ATOM 4169 CD1 TRP B 268 83.114 5.662 34.040 1.00 44.47 6 ATOM 4170 CD2 TRP B 268 84.577 4.256 33.115 1.00 45.14 6 ATOM 4171 NE1 TRP B 268 83.311 6.063 32.729 1.00 45.41 7 ATOM 4172 CE2 TRP B 268 84.199 5.211 32.144 1.00 45.95 6 ATOM 4173 CE3 TRP B 268 85.470 3.244 32.757 1.00 45.65 6 ATOM 4174 CZ2 TRP B 268 84.703 5.199 30.836 1.00 46.17 6 ATOM 4175 CZ3 TRP B 268 85.984 3.242 31.463 1.00 46.00 6 ATOM 4176 CH2 TRP B 268 85.596 4.206 30.522 1.00 45.63 6 ATOM 4177 N LEU B 269 83.300 0.869 36.821 1.00 39.18 7 ATOM 4178 CA LEU B 269 83.691 −0.026 37.916 1.00 43.86 6 ATOM 4179 C LEU B 269 85.093 −0.471 37.522 1.00 46.33 6 ATOM 4180 O LEU B 269 85.247 −0.946 36.400 1.00 47.07 8 ATOM 4181 CB LEU B 269 82.635 −1.086 38.058 1.00 43.77 6 ATOM 4182 CG LEU B 269 82.651 −2.072 39.212 1.00 44.62 6 ATOM 4183 CD1 LEU B 269 82.571 −1.312 40.537 1.00 44.46 6 ATOM 4184 CD2 LEU B 269 81.518 −3.080 39.046 1.00 42.39 6 ATOM 4185 N GLY B 270 86.102 −0.049 38.293 1.00 48.41 7 ATOM 4186 CA GLY B 270 87.475 −0.340 37.862 1.00 51.49 6 ATOM 4187 C GLY B 270 87.681 0.391 36.532 1.00 54.10 6 ATOM 4188 O GLY B 270 87.397 1.588 36.464 1.00 54.18 8 ATOM 4189 N ASP B 271 88.108 −0.331 35.503 1.00 56.24 7 ATOM 4190 CA ASP B 271 88.288 0.320 34.199 1.00 56.89 6 ATOM 4191 C ASP B 271 87.142 −0.096 33.280 1.00 54.99 6 ATOM 4192 O ASP B 271 87.162 0.231 32.097 1.00 55.57 8 ATOM 4193 CB ASP B 271 89.670 0.026 33.618 1.00 60.69 6 ATOM 4194 CG ASP B 271 90.400 −1.175 34.164 1.00 64.16 6 ATOM 4195 OD1 ASP B 271 89.789 −2.194 34.571 1.00 65.71 8 ATOM 4196 OD2 ASP B 271 91.657 −1.179 34.206 1.00 66.40 8 ATOM 4197 N ALA B 272 86.129 −0.780 33.807 1.00 52.97 7 ATOM 4198 CA ALA B 272 84.966 −1.186 33.031 1.00 50.67 6 ATOM 4199 C ALA B 272 83.843 −0.149 33.103 1.00 50.64 6 ATOM 4200 O ALA B 272 83.482 0.315 34.203 1.00 49.32 8 ATOM 4201 CB ALA B 272 84.389 −2.501 33.520 1.00 50.42 6 ATOM 4202 N ARG B 273 83.255 0.166 31.958 1.00 47.60 7 ATOM 4203 CA ARG B 273 82.163 1.131 31.939 1.00 46.77 6 ATOM 4204 C ARG B 273 80.841 0.398 31.804 1.00 45.84 6 ATOM 4205 O ARG B 273 80.636 −0.256 30.770 1.00 46.17 8 ATOM 4206 CB ARG B 273 82.312 2.144 30.804 1.00 48.87 6 ATOM 4207 CG ARG B 273 81.234 3.214 30.839 1.00 49.86 6 ATOM 4208 CD ARG B 273 81.436 4.283 29.773 1.00 52.81 6 ATOM 4209 NE ARG B 273 80.277 5.174 29.733 1.00 54.38 7 ATOM 4210 CZ ARG B 273 79.665 5.669 28.671 1.00 55.34 6 ATOM 4211 NH1 ARG B 273 80.083 5.410 27.433 1.00 56.45 7 ATOM 4212 NH2 ARG B 273 78.606 6.455 28.819 1.00 54.66 7 ATOM 4213 N LEU B 274 79.992 0.448 32.821 1.00 41.38 7 ATOM 4214 CA LEU B 274 78.715 −0.229 32.792 1.00 37.98 6 ATOM 4215 C LEU B 274 77.584 0.737 32.506 1.00 37.26 6 ATOM 4216 O LEU B 274 77.586 1.908 32.909 1.00 36.11 8 ATOM 4217 CB LEU B 274 78.395 −0.939 34.118 1.00 38.68 6 ATOM 4218 CG LEU B 274 79.554 −1.797 34.654 1.00 41.26 6 ATOM 4219 CD1 LEU B 274 79.161 −2.469 35.960 1.00 41.73 6 ATOM 4220 CD2 LEU B 274 79.999 −2.827 33.625 1.00 42.85 6 ATOM 4221 N ILE B 275 76.603 0.270 31.724 1.00 35.74 7 ATOM 4222 CA ILE B 275 75.493 1.141 31.372 1.00 33.53 6 ATOM 4223 C ILE B 275 74.202 0.402 31.685 1.00 32.45 6 ATOM 4224 O ILE B 275 74.121 −0.836 31.733 1.00 31.50 8 ATOM 4225 CB ILE B 275 75.466 1.658 29.914 1.00 36.92 6 ATOM 4226 CG1 ILE B 275 75.105 0.527 28.946 1.00 37.93 6 ATOM 4227 CG2 ILE B 275 76.794 2.331 29.537 1.00 36.91 6 ATOM 4228 CD1 ILE B 275 74.962 1.004 27.506 1.00 38.53 6 ATOM 4229 N ASP B 276 73.124 1.174 31.933 1.00 28.46 7 ATOM 4230 CA ASP B 276 71.866 0.517 32.262 1.00 30.30 6 ATOM 4231 C ASP B 276 70.716 1.517 32.068 1.00 29.63 6 ATOM 4232 O ASP B 276 71.081 2.666 31.835 1.00 27.88 8 ATOM 4233 CB ASP B 276 71.937 −0.066 33.671 1.00 32.97 6 ATOM 4234 CG ASP B 276 70.851 −1.058 33.987 1.00 34.63 6 ATOM 4235 OD1 ASP B 276 69.857 −1.272 33.231 1.00 37.08 8 ATOM 4236 OD2 ASP B 276 70.931 −1.716 35.054 1.00 35.37 8 ATOM 4237 N ASN B 277 69.478 1.072 32.012 1.00 30.76 7 ATOM 4238 CA ASN B 277 68.339 1.963 31.738 1.00 31.92 6 ATOM 4239 C ASN B 277 67.121 1.388 32.426 1.00 29.27 6 ATOM 4240 O ASN B 277 67.035 0.187 32.641 1.00 30.64 8 ATOM 4241 CB ASN B 277 68.041 2.214 30.258 1.00 37.99 6 ATOM 4242 CG ASN B 277 66.700 1.999 29.601 1.00 41.20 6 ATOM 4243 OD1 ASN B 277 65.702 1.397 30.046 1.00 41.98 8 ATOM 4244 ND2 ASN B 277 66.503 2.495 28.345 1.00 41.86 7 ATOM 4245 N LYS B 278 66.149 2.219 32.760 1.00 28.29 7 ATOM 4246 CA LYS B 278 64.891 1.736 33.328 1.00 30.58 6 ATOM 4247 C LYS B 278 63.822 2.756 32.929 1.00 33.32 6 ATOM 4248 O LYS B 278 64.130 3.940 32.793 1.00 32.01 8 ATOM 4249 CB LYS B 278 64.919 1.486 34.834 1.00 31.32 6 ATOM 4250 CG LYS B 278 63.617 0.953 35.422 1.00 35.08 6 ATOM 4251 CD LYS B 278 63.793 0.340 36.790 1.00 38.13 6 ATOM 4252 CE LYS B 278 63.031 −0.950 37.108 1.00 39.29 6 ATOM 4253 NZ LYS B 278 63.193 −1.103 38.612 1.00 44.44 7 ATOM 4254 N MET B 279 62.625 2.256 32.594 1.00 33.66 7 ATOM 4255 CA MET B 279 61.488 3.102 32.303 1.00 36.39 6 ATOM 4256 C MET B 279 60.543 3.014 33.483 1.00 35.26 6 ATOM 4257 O MET B 279 60.470 1.929 34.090 1.00 38.21 8 ATOM 4258 CB MET B 279 60.797 2.708 30.965 1.00 38.06 6 ATOM 4259 CG MET B 279 61.358 3.604 29.846 1.00 42.01 6 ATOM 4260 SD MET B 279 61.219 2.888 28.222 1.00 48.77 16 ATOM 4261 CE MET B 279 62.632 3.595 27.392 1.00 46.06 6 ATOM 4262 N VAL B 280 59.853 4.082 33.859 1.00 34.69 7 ATOM 4263 CA VAL B 280 58.937 4.046 34.991 1.00 37.86 6 ATOM 4264 C VAL B 280 57.655 4.778 34.624 1.00 39.91 6 ATOM 4265 O VAL B 280 57.722 5.842 33.971 1.00 39.57 8 ATOM 4266 CB VAL B 280 59.605 4.627 36.262 1.00 40.03 6 ATOM 4267 CG1 VAL B 280 60.582 5.734 35.894 1.00 40.43 6 ATOM 4268 CG2 VAL B 280 58.595 5.132 37.286 1.00 41.28 6 ATOM 4269 N GLU B 281 56.521 4.221 35.046 1.00 42.47 7 ATOM 4270 CA GLU B 281 55.243 4.911 34.809 1.00 45.74 6 ATOM 4271 C GLU B 281 54.973 5.919 35.910 1.00 47.07 6 ATOM 4272 O GLU B 281 55.370 5.595 37.039 1.00 46.25 8 ATOM 4273 CB GLU B 281 54.152 3.848 34.719 1.00 47.41 6 ATOM 4274 CG GLU B 281 54.308 2.918 33.516 1.00 48.19 6 ATOM 4275 CD GLU B 281 53.705 3.562 32.275 1.00 50.10 6 ATOM 4276 OE1 GLU B 281 52.718 4.312 32.460 1.00 51.21 8 ATOM 4277 OE2 GLU B 281 54.203 3.330 31.153 1.00 50.72 8 ATOM 4278 N LEU B 282 54.358 7.077 35.662 1.00 49.43 7 ATOM 4279 CA LEU B 282 54.144 8.043 36.731 1.00 52.69 6 ATOM 4280 C LEU B 282 52.714 8.211 37.222 1.00 56.10 6 ATOM 4281 O LEU B 282 51.741 8.259 36.479 1.00 57.86 8 ATOM 4282 CB LEU B 282 54.654 9.413 36.232 1.00 51.33 6 ATOM 4283 CG LEU B 282 56.153 9.442 35.898 1.00 51.16 6 ATOM 4284 CD1 LEU B 282 56.568 10.774 35.313 1.00 49.90 6 ATOM 4285 CD2 LEU B 282 56.959 9.109 37.146 1.00 50.87 6 ATOM 4286 N ALA B 283 52.591 8.404 38.527 1.00 58.60 7 ATOM 4287 CA ALA B 283 51.340 8.572 39.260 1.00 61.51 6 ATOM 4288 C ALA B 283 50.222 7.659 38.748 1.00 62.69 6 ATOM 4289 O ALA B 283 49.365 7.240 39.565 1.00 64.21 8 ATOM 4290 CB ALA B 283 50.878 10.031 39.215 1.00 61.28 Atom Water type X Y Z Occ. B ATOM 4303 O WAT W 1 33.957 17.885 −21.689 1.00 20.48 ATOM 4304 O WAT W 2 37.847 13.185 4.982 1.00 21.45 ATOM 4305 O WAT W 3 63.980 −1.350 11.191 1.00 28.46 ATOM 4306 O WAT W 4 56.095 −1.331 −2.328 1.00 33.26 ATOM 4307 O WAT W 5 33.170 18.137 −24.293 1.00 23.96 ATOM 4308 O WAT W 6 37.215 10.622 −2.497 1.00 25.23 ATOM 4309 O WAT W 7 34.408 20.030 −20.099 1.00 22.90 ATOM 4310 O WAT W 8 44.843 0.417 12.211 1.00 25.44 ATOM 4311 O WAT W 9 32.057 20.794 −18.723 1.00 21.33 ATOM 4312 O WAT W 10 39.891 15.086 5.128 1.00 21.17 ATOM 4313 O WAT W 11 60.554 9.975 11.882 1.00 23.86 ATOM 4314 O WAT W 12 47.956 16.767 16.754 1.00 25.70 ATOM 4315 O WAT W 13 26.013 19.028 0.123 1.00 29.25 ATOM 4316 O WAT W 14 41.289 15.802 −0.016 1.00 29.45 ATOM 4317 O WAT W 15 26.238 26.828 −12.429 1.00 26.43 ATOM 4318 O WAT W 16 42.677 −8.069 14.438 1.00 49.57 ATOM 4319 O WAT W 17 44.205 −22.405 7.937 1.00 26.54 ATOM 4320 O WAT W 18 41.204 15.438 2.596 1.00 28.73 ATOM 4321 O WAT W 19 50.665 6.851 −9.161 1.00 28.82 ATOM 4322 O WAT W 20 45.856 11.020 16.763 1.00 28.19 ATOM 4323 O WAT W 21 56.240 9.146 22.228 1.00 29.25 ATOM 4324 O WAT W 22 34.167 22.025 −17.131 1.00 24.52 ATOM 4325 O WAT W 23 46.937 −3.706 12.756 1.00 34.74 ATOM 4326 O WAT W 24 42.413 2.422 14.402 1.00 33.61 ATOM 4327 O WAT W 25 41.229 −21.204 14.206 1.00 24.13 ATOM 4328 O WAT W 26 41.221 12.093 −6.937 1.00 25.26 ATOM 4329 O WAT W 27 24.372 15.958 −5.041 1.00 27.65 ATOM 4330 O WAT W 28 35.615 −12.052 11.939 1.00 30.34 ATOM 4331 O WAT W 29 37.895 12.192 −4.849 1.00 26.69 ATOM 4332 O WAT W 30 52.106 20.252 −2.182 1.00 28.30 ATOM 4333 O WAT W 31 68.369 9.094 44.468 1.00 25.44 ATOM 4334 O WAT W 32 56.344 0.572 −4.129 1.00 43.47 ATOM 4335 O WAT W 33 23.101 20.797 −4.005 1.00 36.59 ATOM 4336 O WAT W 34 49.261 −5.331 2.868 1.00 26.99 ATOM 4337 O WAT W 35 47.984 −9.414 25.007 1.00 26.83 ATOM 4338 O WAT W 36 42.604 −1.487 5.352 1.00 30.62 ATOM 4339 O WAT W 37 62.274 −5.597 10.141 1.00 27.42 ATOM 4340 O WAT W 38 26.216 16.962 −12.131 1.00 28.51 ATOM 4341 O WAT W 39 30.958 20.957 −10.945 1.00 28.67 ATOM 4342 O WAT W 40 34.816 15.313 17.023 1.00 30.79 ATOM 4343 O WAT W 41 49.918 15.022 17.578 1.00 28.50 ATOM 4344 O WAT W 42 51.910 5.889 8.625 1.00 38.44 ATOM 4345 O WAT W 43 62.846 −1.187 14.226 1.00 46.50 ATOM 4346 O WAT W 44 25.403 26.593 −16.292 1.00 39.06 ATOM 4347 O WAT W 45 30.520 20.301 5.385 1.00 32.49 ATOM 4348 O WAT W 46 45.010 −17.167 2.635 1.00 34.22 ATOM 4349 O WAT W 47 47.032 −2.770 5.031 1.00 22.23 ATOM 4350 O WAT W 48 48.414 1.477 −5.713 1.00 29.51 ATOM 4351 O WAT W 49 31.672 7.463 −13.621 1.00 36.04 ATOM 4352 O WAT W 50 62.969 0.366 20.839 1.00 25.12 ATOM 4353 O WAT W 51 52.181 16.341 18.209 1.00 33.67 ATOM 4354 O WAT W 52 34.216 17.207 10.342 1.00 25.68 ATOM 4355 O WAT W 53 52.739 13.892 −0.142 1.00 24.81 ATOM 4356 O WAT W 54 48.513 −7.403 4.595 1.00 33.10 ATOM 4357 O WAT W 55 50.165 3.786 7.424 1.00 31.96 ATOM 4358 O WAT W 56 61.601 −10.884 −3.900 1.00 38.55 ATOM 4359 O WAT W 57 40.862 −13.477 5.834 1.00 26.78 ATOM 4360 O WAT W 58 73.540 −3.703 38.069 1.00 28.56 ATOM 4361 O WAT W 59 53.267 18.858 −0.006 1.00 28.15 ATOM 4362 O WAT W 60 47.896 −10.104 11.452 1.00 29.42 ATOM 4363 O WAT W 61 32.210 13.233 −12.282 1.00 31.94 ATOM 4364 O WAT W 62 48.007 11.908 18.269 1.00 37.69 ATOM 4365 O WAT W 63 29.173 9.259 −17.716 1.00 30.38 ATOM 4366 O WAT W 64 35.297 19.389 9.031 1.00 29.80 ATOM 4367 O WAT W 65 40.504 2.299 −10.545 1.00 32.49 ATOM 4368 O WAT W 66 41.958 −10.772 13.351 1.00 42.64 ATOM 4369 O WAT W 67 36.143 16.525 −1.066 1.00 34.59 ATOM 4370 O WAT W 68 62.385 −11.067 −1.312 1.00 33.16 ATOM 4371 O WAT W 69 65.110 11.392 10.350 1.00 28.97 ATOM 4372 O WAT W 70 63.427 −3.415 19.364 1.00 27.45 ATOM 4373 O WAT W 71 68.617 14.525 33.511 1.00 37.55 ATOM 4374 O WAT W 72 61.639 −4.893 17.918 1.00 24.98 ATOM 4375 O WAT W 73 66.736 4.204 19.794 1.00 30.21 ATOM 4376 O WAT W 74 55.982 12.796 22.001 1.00 36.21 ATOM 4377 O WAT W 75 64.346 6.123 −5.386 1.00 40.37 ATOM 4378 O WAT W 76 65.025 −2.313 32.956 1.00 37.41 ATOM 4379 O WAT W 77 44.448 −0.359 −6.294 1.00 29.00 ATOM 4380 O WAT W 78 48.675 −0.966 −4.566 1.00 35.26 ATOM 4381 O WAT W 79 31.748 14.620 −27.469 1.00 30.01 ATOM 4382 O WAT W 80 22.272 14.300 −4.370 1.00 33.41 ATOM 4383 O WAT W 81 61.185 6.162 25.319 1.00 33.42 ATOM 4384 O WAT W 82 25.793 11.693 −9.261 1.00 32.09 ATOM 4385 O WAT W 83 44.087 16.403 −7.636 1.00 30.17 ATOM 4386 O WAT W 84 42.576 −4.126 6.016 1.00 55.25 ATOM 4387 O WAT W 85 68.891 7.733 20.798 1.00 37.85 ATOM 4388 O WAT W 86 70.712 −5.611 41.295 1.00 34.04 ATOM 4389 O WAT W 87 43.384 −22.647 14.391 1.00 41.78 ATOM 4390 O WAT W 88 70.983 −8.966 9.646 1.00 33.63 ATOM 4391 O WAT W 89 75.957 −17.895 11.852 1.00 47.71 ATOM 4392 O WAT W 90 63.730 −0.759 18.432 1.00 34.78 ATOM 4393 O WAT W 91 31.689 15.534 −14.467 1.00 32.23 ATOM 4394 O WAT W 92 44.527 −11.830 12.755 1.00 34.17 ATOM 4395 O WAT W 93 20.677 30.620 −24.626 1.00 31.71 ATOM 4396 O WAT W 94 44.639 17.338 −10.200 1.00 34.48 ATOM 4397 O WAT W 95 75.731 12.312 36.456 1.00 43.57 ATOM 4398 O WAT W 96 44.412 10.904 19.269 1.00 42.19 ATOM 4399 O WAT W 97 22.294 30.665 −27.831 1.00 34.67 ATOM 4400 O WAT W 98 61.020 1.839 −4.047 1.00 32.70 ATOM 4401 O WAT W 99 63.564 −3.241 9.033 1.00 26.37 ATOM 4402 O WAT W 100 58.754 3.167 −4.838 1.00 32.36 ATOM 4403 O WAT W 101 65.772 −9.474 4.700 1.00 28.90 ATOM 4404 O WAT W 102 68.154 15.020 30.966 1.00 48.55 ATOM 4405 O WAT W 103 69.423 3.142 26.541 1.00 37.38 ATOM 4406 O WAT W 104 46.011 16.393 −32.096 1.00 35.12 ATOM 4407 O WAT W 105 29.379 18.412 −31.086 1.00 39.01 ATOM 4408 O WAT W 106 45.917 −11.276 10.149 1.00 27.62 ATOM 4409 O WAT W 107 24.739 28.644 −17.280 1.00 32.77 ATOM 4410 O WAT W 108 79.205 12.257 45.859 1.00 41.16 ATOM 4411 O WAT W 109 73.058 −3.265 35.431 1.00 33.63 ATOM 4412 O WAT W 110 46.854 −9.240 3.826 1.00 36.79 ATOM 4413 O WAT W 111 25.850 9.001 −9.625 1.00 34.69 ATOM 4414 O WAT W 112 62.047 8.655 0.423 1.00 33.56 ATOM 4415 O WAT W 113 37.663 10.928 −18.842 1.00 34.05 ATOM 4416 O WAT W 114 34.619 21.383 −14.295 1.00 30.74 ATOM 4417 O WAT W 115 58.523 21.835 −8.875 1.00 37.34 ATOM 4418 O WAT W 116 28.178 28.182 −10.656 1.00 43.64 ATOM 4419 O WAT W 117 66.395 −3.417 24.653 1.00 32.24 ATOM 4420 O WAT W 118 51.651 21.138 16.503 1.00 35.04 ATOM 4421 O WAT W 119 46.184 −9.790 13.725 1.00 38.61 ATOM 4422 O WAT W 120 77.317 −2.960 44.894 1.00 29.27 ATOM 4423 O WAT W 121 53.189 17.937 10.605 1.00 29.73 ATOM 4424 O WAT W 122 36.010 12.829 −10.679 1.00 33.47 ATOM 4425 O WAT W 123 34.086 3.401 −11.327 1.00 50.83 ATOM 4426 O WAT W 124 67.551 −6.941 −3.458 1.00 40.00 ATOM 4427 O WAT W 125 22.839 14.210 −21.134 1.00 33.56 ATOM 4428 O WAT W 126 46.144 1.450 −7.279 1.00 34.78 ATOM 4429 O WAT W 127 44.101 21.525 16.698 1.00 39.31 ATOM 4430 O WAT W 128 53.306 5.434 −16.838 1.00 54.57 ATOM 4431 O WAT W 129 50.250 1.205 22.740 1.00 28.98 ATOM 4432 O WAT W 130 26.485 19.155 −29.949 1.00 29.98 ATOM 4433 O WAT W 131 24.707 18.542 −27.822 1.00 37.35 ATOM 4434 O WAT W 132 67.710 5.567 21.896 1.00 29.04 ATOM 4435 O WAT W 133 45.674 −4.052 19.840 1.00 36.16 ATOM 4436 O WAT W 134 24.220 25.124 −21.068 1.00 34.59 ATOM 4437 O WAT W 135 61.598 17.680 13.540 1.00 42.71 ATOM 4438 O WAT W 136 49.468 −7.110 25.310 1.00 38.94 ATOM 4439 O WAT W 137 66.911 11.234 12.429 1.00 37.05 ATOM 4440 O WAT W 138 57.148 2.737 30.896 1.00 48.38 ATOM 4441 O WAT W 139 34.489 9.771 −18.467 1.00 30.91 ATOM 4442 O WAT W 140 32.760 21.132 4.304 1.00 29.66 ATOM 4443 O WAT W 141 49.857 −2.000 −1.297 1.00 39.89 ATOM 4444 O WAT W 142 54.890 −1.411 27.207 1.00 47.87 ATOM 4445 O WAT W 143 64.172 15.675 32.993 1.00 36.07 ATOM 4446 O WAT W 144 55.868 −7.470 −4.555 1.00 42.27 ATOM 4447 O WAT W 145 44.776 21.855 −19.009 1.00 46.18 ATOM 4448 O WAT W 146 81.842 9.124 42.112 1.00 41.17 ATOM 4449 O WAT W 147 65.891 12.184 46.900 1.00 41.27 ATOM 4450 O WAT W 148 61.870 −0.694 32.618 1.00 36.54 ATOM 4451 O WAT W 149 53.665 −22.423 14.114 1.00 45.13 ATOM 4452 O WAT W 150 70.406 −11.509 9.153 1.00 39.16 ATOM 4453 O WAT W 151 57.272 24.770 −5.465 1.00 53.97 ATOM 4454 O WAT W 152 76.932 13.052 43.714 1.00 34.28 ATOM 4455 O WAT W 153 46.722 −10.271 21.629 1.00 39.60 ATOM 4456 O WAT W 154 71.871 −14.779 14.884 1.00 41.12 ATOM 4457 O WAT W 155 75.221 −2.490 33.675 1.00 36.01 ATOM 4458 O WAT W 156 79.538 8.216 41.312 1.00 39.15 ATOM 4459 O WAT W 157 37.416 −3.706 5.762 1.00 38.40 ATOM 4460 O WAT W 158 35.517 15.310 19.620 1.00 36.39 ATOM 4461 O WAT W 159 51.237 5.731 5.785 1.00 34.79 ATOM 4462 O WAT W 160 51.381 −1.632 26.211 1.00 44.45 ATOM 4463 O WAT W 161 43.466 16.232 −32.007 1.00 52.60 ATOM 4464 O WAT W 162 75.662 12.257 40.222 1.00 38.37 ATOM 4465 O WAT W 163 32.057 −13.026 10.708 1.00 39.45 ATOM 4466 O WAT W 164 44.346 0.072 6.468 1.00 36.40 ATOM 4467 O WAT W 165 52.324 −2.560 −1.704 1.00 46.60 ATOM 4468 O WAT W 166 57.861 8.649 −15.458 1.00 41.61 ATOM 4469 O WAT W 167 67.132 −5.044 15.257 1.00 40.23 ATOM 4470 O WAT W 168 59.264 −1.197 31.588 1.00 51.30 ATOM 4471 O WAT W 169 51.835 3.346 23.021 1.00 39.67 ATOM 4472 O WAT W 170 57.419 −5.177 −4.443 1.00 35.72 ATOM 4473 O WAT W 171 48.627 11.775 20.770 1.00 47.02 ATOM 4474 O WAT W 172 64.778 −5.263 25.321 1.00 34.04 ATOM 4475 O WAT W 173 21.644 11.926 −2.423 1.00 35.54 ATOM 4476 O WAT W 174 40.345 0.581 13.671 1.00 59.11 ATOM 4477 O WAT W 175 65.019 −5.440 32.798 1.00 40.87 ATOM 4478 O WAT W 176 44.228 −7.202 4.474 1.00 39.61 ATOM 4479 O WAT W 177 83.719 10.000 40.277 1.00 42.80 ATOM 4480 O WAT W 178 68.408 −7.591 −0.478 1.00 38.18 ATOM 4481 O WAT W 179 63.973 −9.992 −4.755 1.00 51.42 ATOM 4482 O WAT W 180 39.726 7.902 −27.189 1.00 49.92 ATOM 4483 O WAT W 181 55.044 0.850 −6.811 1.00 51.09 ATOM 4484 O WAT W 182 25.424 1.610 −6.315 1.00 30.30 ATOM 4485 O WAT W 183 25.655 20.392 −3.870 1.00 43.57 ATOM 4486 O WAT W 184 43.760 −10.333 15.054 1.00 39.92 ATOM 4487 O WAT W 185 46.383 19.180 −9.597 1.00 33.30 ATOM 4488 O WAT W 186 57.924 9.404 −18.120 1.00 44.22 ATOM 4489 O WAT W 187 58.234 −16.451 0.308 1.00 36.17 ATOM 4490 O WAT W 188 38.059 −19.859 11.817 1.00 32.02 ATOM 4491 O WAT W 189 42.349 23.603 0.069 1.00 55.22 ATOM 4492 O WAT W 190 62.117 0.301 41.059 1.00 47.46 ATOM 4493 O WAT W 191 39.146 34.096 6.333 1.00 35.61 ATOM 4494 O WAT W 192 52.021 −17.641 1.723 1.00 36.52 ATOM 4495 O WAT W 193 30.405 15.315 −12.140 1.00 40.90 ATOM 4496 O WAT W 194 56.589 6.376 −25.137 1.00 50.29 ATOM 4497 O WAT W 195 32.292 21.747 −31.418 1.00 30.10 ATOM 4498 O WAT W 196 25.932 26.262 −31.876 1.00 33.19 ATOM 4499 O WAT W 197 44.253 27.169 0.607 1.00 41.25 ATOM 4500 O WAT W 198 31.985 18.702 10.898 1.00 43.36 ATOM 4501 O WAT W 199 66.104 14.551 9.666 1.00 42.15 ATOM 4502 O WAT W 200 65.400 14.447 48.384 1.00 54.11 ATOM 4503 O WAT W 201 23.164 26.745 −32.350 1.00 43.78 ATOM 4504 O WAT W 202 36.449 −19.529 9.775 1.00 56.52 ATOM 4505 O WAT W 203 37.955 9.830 −30.717 1.00 42.18 ATOM 4506 O WAT W 204 80.612 −6.612 30.354 1.00 58.09 ATOM 4507 O WAT W 205 42.193 −5.177 3.641 1.00 53.40 ATOM 4508 O WAT W 206 34.846 19.253 −0.441 1.00 43.51 ATOM 4509 O WAT W 207 55.615 −2.982 −4.231 1.00 46.41 ATOM 4510 O WAT W 208 51.625 4.220 −8.519 1.00 45.10 ATOM 4511 O WAT W 209 25.739 8.524 −24.942 1.00 36.13 ATOM 4512 O WAT W 210 68.747 17.314 21.066 1.00 43.56 ATOM 4513 O WAT W 211 84.666 3.989 47.339 1.00 56.35 ATOM 4514 O WAT W 212 39.125 28.472 0.851 1.00 43.49 ATOM 4515 O WAT W 213 40.758 −6.436 1.126 1.00 43.08 ATOM 4516 O WAT W 214 65.742 −7.673 25.260 1.00 39.84 ATOM 4517 O WAT W 215 68.113 −7.014 26.268 1.00 44.06 ATOM 4518 O WAT W 216 50.292 24.666 −37.803 1.00 47.27 ATOM 4519 O WAT W 217 76.215 −4.709 32.421 1.00 35.98 ATOM 4520 O WAT W 218 28.732 31.945 −22.056 1.00 33.29 ATOM 4521 O WAT W 219 74.218 14.100 34.912 1.00 76.11 ATOM 4522 O WAT W 220 57.961 0.451 28.074 1.00 47.45 ATOM 4523 O WAT W 221 32.590 10.932 −11.111 1.00 49.96 ATOM 4524 O WAT W 222 51.203 −19.722 11.498 1.00 41.52 ATOM 4525 O WAT W 223 55.448 −14.143 −4.633 1.00 36.90 ATOM 4526 O WAT W 224 21.981 23.670 −26.954 1.00 35.03 ATOM 4527 O WAT W 225 38.572 −13.668 7.579 1.00 39.66 ATOM 4528 O WAT W 226 56.707 −16.581 26.316 1.00 35.78 ATOM 4529 O WAT W 227 70.225 2.519 46.317 1.00 45.99 ATOM 4530 O WAT W 228 36.498 21.585 14.126 1.00 33.98 ATOM 4531 O WAT W 229 61.790 −13.520 −4.514 1.00 50.15 ATOM 4532 O WAT W 230 64.989 −1.584 30.303 1.00 36.47 ATOM 4533 O WAT W 231 38.229 27.188 10.218 1.00 45.56 ATOM 4534 O WAT W 232 67.835 −7.729 5.083 1.00 34.03 ATOM 4535 O WAT W 233 45.674 22.663 18.801 1.00 65.84 ATOM 4536 O WAT W 234 43.579 −5.428 17.882 1.00 43.49 ATOM 4537 O WAT W 235 64.221 5.067 46.860 1.00 41.97 ATOM 4538 O WAT W 236 72.469 18.804 43.000 1.00 36.08 ATOM 4539 O WAT W 237 43.180 3.609 16.574 1.00 59.75 ATOM 4540 O WAT W 238 34.121 16.290 −13.499 1.00 46.11 ATOM 4541 O WAT W 239 62.037 17.693 20.122 1.00 50.69 ATOM 4542 O WAT W 240 37.376 10.472 −16.234 1.00 45.81 ATOM 4543 O WAT W 241 26.431 22.009 −0.233 1.00 46.92 ATOM 4544 O WAT W 242 25.310 12.750 −11.978 1.00 50.59 ATOM 4545 O WAT W 243 19.671 9.916 −3.708 1.00 49.70 ATOM 4546 O WAT W 244 38.186 21.703 16.967 1.00 35.43 ATOM 4547 O WAT W 245 40.977 −0.520 −8.992 1.00 51.53 ATOM 4548 O WAT W 246 17.264 17.138 1.436 1.00 65.65 ATOM 4549 O WAT W 247 59.212 −16.788 −2.401 1.00 43.21 ATOM 4550 O WAT W 248 77.330 −11.434 7.852 1.00 51.89 ATOM 4551 O WAT W 249 22.908 25.131 −34.628 1.00 44.65 ATOM 4552 O WAT W 250 37.272 2.059 20.950 1.00 42.62 ATOM 4553 O WAT W 251 78.365 −12.406 10.087 1.00 55.28 ATOM 4554 O WAT W 252 31.173 17.182 −10.252 1.00 47.60 ATOM 4555 O WAT W 253 48.516 −12.376 −1.883 1.00 33.36 ATOM 4556 O WAT W 254 43.940 18.919 −6.022 1.00 54.48 ATOM 4557 O WAT W 255 30.610 3.062 18.104 1.00 46.62 ATOM 4558 O WAT W 256 72.364 2.032 11.881 1.00 60.78 ATOM 4559 O WAT W 257 36.491 −6.172 6.630 1.00 48.36 ATOM 4560 O WAT W 258 65.789 −10.191 31.731 1.00 42.15 ATOM 4561 O WAT W 259 59.438 15.957 21.720 1.00 40.75 ATOM 4562 O WAT W 260 31.766 20.345 7.940 1.00 41.46 ATOM 4563 O WAT W 261 38.175 22.668 9.740 1.00 36.51 ATOM 4564 O WAT W 262 69.731 20.766 38.855 1.00 45.16 ATOM 4565 O WAT W 263 25.834 32.385 −27.930 1.00 39.41 ATOM 4566 O WAT W 264 70.140 −4.383 3.316 1.00 42.01 ATOM 4567 O WAT W 265 17.686 28.637 −27.597 1.00 36.50 ATOM 4568 O WAT W 266 30.498 10.397 17.979 1.00 38.49 ATOM 4569 O WAT W 267 41.552 17.448 −14.793 1.00 45.70 ATOM 4570 O WAT W 268 43.965 −4.267 15.684 1.00 47.33 ATOM 4571 O WAT W 269 24.247 23.631 −0.377 1.00 52.61 ATOM 4572 O WAT W 270 39.439 16.949 −2.045 1.00 40.49 ATOM 4573 O WAT W 271 49.374 23.294 3.413 1.00 46.56 ATOM 4574 O WAT W 272 39.872 8.421 −18.197 1.00 45.41 ATOM 4575 O WAT W 273 46.466 −1.275 7.239 1.00 47.88 ATOM 4576 O WAT W 274 29.019 38.205 −20.300 1.00 61.46 ATOM 4577 O WAT W 275 69.375 1.409 13.444 1.00 43.48 ATOM 4578 O WAT W 276 72.207 3.732 29.386 1.00 40.43 ATOM 4579 O WAT W 277 39.712 37.170 0.051 1.00 39.08 ATOM 4580 O WAT W 278 48.094 −1.929 10.639 1.00 35.23 ATOM 4581 O WAT W 279 46.176 −0.007 10.070 1.00 57.82 ATOM 4582 O WAT W 280 34.060 14.226 −7.694 1.00 47.69 ATOM 4583 O WAT W 281 66.985 −1.458 15.223 1.00 40.31 ATOM 4584 O WAT W 282 69.909 −11.226 6.382 1.00 54.99 ATOM 4585 O WAT W 283 27.681 22.895 8.733 1.00 41.91 ATOM 4586 O WAT W 284 44.274 −3.092 9.331 1.00 47.80 ATOM 4587 O WAT W 285 35.726 14.777 −5.459 1.00 63.96 ATOM 4588 O WAT W 286 36.355 13.676 −2.214 1.00 51.47 ATOM 4589 O WAT W 287 45.262 7.207 17.415 1.00 54.68 ATOM 4590 O WAT W 288 68.185 20.756 43.230 1.00 51.92 ATOM 4591 O WAT W 289 61.045 16.189 10.892 1.00 47.39 ATOM 4592 O WAT W 290 37.948 29.641 −14.217 1.00 51.54 ATOM 4593 O WAT W 291 25.752 1.732 16.571 1.00 50.52 ATOM 4594 O WAT W 292 21.651 4.509 5.878 1.00 55.37 ATOM 4595 O WAT W 293 57.826 3.992 44.663 1.00 46.21 ATOM 4596 O WAT W 294 66.103 19.731 40.130 1.00 39.58 ATOM 4597 O WAT W 295 46.479 4.707 17.542 1.00 44.15 ATOM 4598 O WAT W 296 71.219 −3.422 0.474 1.00 42.17 ATOM 4599 O WAT W 297 39.881 2.904 14.591 1.00 39.80 ATOM 4600 O WAT W 298 56.543 16.797 18.584 1.00 46.72 ATOM 4601 O WAT W 299 61.789 −18.999 2.206 1.00 57.02 ATOM 4602 O WAT W 300 42.705 10.878 −13.312 1.00 41.71 ATOM 4603 O WAT W 301 69.432 7.509 6.399 1.00 56.46 ATOM 4604 O WAT W 302 50.399 1.771 −8.208 1.00 46.36 ATOM 4605 O WAT W 303 80.707 8.597 32.436 1.00 57.84 ATOM 4606 O WAT W 304 35.950 −3.190 −6.617 1.00 47.01 ATOM 4607 O WAT W 305 63.191 13.663 10.338 1.00 47.69 ATOM 4608 O WAT W 306 32.746 17.045 16.882 1.00 38.37 ATOM 4609 O WAT W 307 55.795 22.081 −3.121 1.00 45.39 ATOM 4610 O WAT W 308 52.917 −15.266 −5.084 1.00 58.04 ATOM 4611 O WAT W 309 32.990 20.281 −2.705 1.00 41.15 ATOM 4612 O WAT W 310 65.221 −0.521 13.373 1.00 50.04 ATOM 4613 O WAT W 311 31.445 8.146 −16.640 1.00 47.12 ATOM 4614 O WAT W 312 70.526 −1.084 −1.047 1.00 43.90 ATOM 4615 O WAT W 313 67.588 −6.363 21.900 1.00 57.15 ATOM 4616 O WAT W 314 66.096 −4.686 20.242 1.00 69.24 ATOM 4617 O WAT W 315 47.292 23.337 13.967 1.00 42.45 ATOM 4618 O WAT W 316 77.697 −6.690 46.864 1.00 61.61 ATOM 4619 O WAT W 317 57.134 18.189 −19.802 1.00 61.48 ATOM 4620 O WAT W 318 56.615 6.099 −16.259 1.00 55.28 ATOM 4621 O WAT W 319 70.759 17.127 50.284 1.00 46.60 ATOM 4622 O WAT W 320 72.021 −17.283 5.694 1.00 53.07 ATOM 4623 O WAT W 321 23.729 4.269 −4.449 1.00 58.06 ATOM 4624 O WAT W 322 22.138 20.117 −24.492 1.00 37.83 ATOM 4625 O WAT W 323 40.526 13.448 −0.063 1.00 54.95 ATOM 4626 O WAT W 324 28.034 −4.586 23.421 1.00 50.98 ATOM 4627 O WAT W 325 38.920 16.623 −33.391 1.00 53.48 ATOM 4628 O WAT W 326 77.040 −7.476 27.616 1.00 73.56 ATOM 4629 O WAT W 327 68.678 −0.075 28.998 1.00 51.90 ATOM 4630 O WAT W 328 46.505 7.743 −11.664 1.00 43.38 ATOM 4631 O WAT W 329 43.657 18.299 −3.514 1.00 20.00 ATOM 4632 O WAT W 330 40.596 13.269 −4.354 1.00 20.00 ATOM 4633 O WAT W 331 66.428 −1.404 17.847 1.00 20.00 ATOM 4634 O WAT W 332 41.584 19.897 −1.703 1.00 20.00 ATOM 4635 O WAT W 333 41.694 22.971 −4.274 1.00 20.00 ATOM 4636 O WAT W 334 67.997 3.764 15.541 1.00 20.00 ATOM 4637 O WAT W 335 60.537 18.286 2.068 1.00 20.00 ATOM 4638 O WAT W 336 56.447 20.428 10.716 1.00 20.00 ATOM 4639 O WAT W 337 55.557 22.546 9.246 1.00 20.00 ATOM 4640 O WAT W 338 58.179 16.183 −0.749 1.00 20.00 ATOM 4641 O WAT W 339 58.887 16.112 −3.916 1.00 20.00 ATOM 4642 O WAT W 340 63.509 11.351 2.806 1.00 20.00 ATOM 4643 O WAT W 341 62.716 14.296 1.151 1.00 20.00 ATOM 4644 O WAT W 342 39.563 −4.272 12.971 1.00 20.00 ATOM 4645 O WAT W 343 39.743 −6.346 11.592 1.00 20.00 ATOM 4646 O WAT W 344 44.345 −8.782 9.282 1.00 20.00 ATOM 4647 O WAT W 345 38.126 −6.949 4.925 1.00 20.00 ATOM 4648 O WAT W 346 41.558 −9.568 2.423 1.00 20.00 ATOM 4649 O WAT W 347 46.133 −8.864 −1.132 1.00 20.00 ATOM 4650 O WAT W 348 42.431 12.582 19.513 1.00 20.00 ATOM 4651 O WAT W 349 39.817 3.709 21.589 1.00 20.00 ATOM 4652 O WAT W 350 40.535 5.544 20.119 1.00 20.00 ATOM 4653 O WAT W 351 41.467 8.090 20.981 1.00 20.00 ATOM 4654 O WAT W 352 61.469 16.879 −5.628 1.00 20.00 ATOM 4655 O WAT W 353 57.522 13.280 −9.676 1.00 20.00 ATOM 4656 O WAT W 354 57.275 9.042 −5.426 1.00 20.00 ATOM 4657 O WAT W 355 59.327 5.417 −6.085 1.00 20.00 ATOM 4658 O WAT W 356 52.962 −4.323 −3.179 1.00 20.00 ATOM 4659 O WAT W 357 36.344 −8.909 7.979 1.00 20.00 ATOM 4660 O WAT W 358 42.391 30.320 −15.418 1.00 20.00 ATOM 4661 O WAT W 359 52.354 18.876 −21.657 1.00 20.00 ATOM 4662 O WAT W 360 85.510 2.059 39.934 1.00 20.00 ATOM 4663 O WAT W 361 86.895 4.068 37.822 1.00 20.00 ATOM 4664 O WAT W 362 81.610 8.015 30.106 1.00 20.00 ATOM 4665 O WAT W 363 81.600 7.773 49.392 1.00 20.00 ATOM 4666 O WAT W 364 76.414 9.988 52.505 1.00 20.00 ATOM 4667 O WAT W 365 67.897 8.778 49.346 1.00 20.00 ATOM 4668 O WAT W 366 63.858 2.436 46.800 1.00 20.00 ATOM 4669 O WAT W 367 71.953 1.096 48.138 1.00 20.00 ATOM 4670 O WAT W 368 89.873 −11.648 35.808 1.00 20.00 ATOM 4671 O WAT W 369 88.460 −12.813 38.004 1.00 20.00 ATOM 4672 O WAT W 370 91.761 −9.669 35.928 1.00 20.00 ATOM 4673 O WAT W 371 88.580 −15.367 38.475 1.00 20.00 ATOM 4674 O WAT W 372 76.861 −9.543 44.348 1.00 20.00 ATOM 4675 O WAT W 373 74.471 −6.743 45.210 1.00 20.00 ATOM 4676 O WAT W 374 79.402 −2.424 46.754 1.00 20.00 ATOM 4677 O WAT W 375 75.647 −0.122 49.778 1.00 20.00 ATOM 4678 O WAT W 376 77.752 1.584 49.411 1.00 20.00 ATOM 4679 O WAT W 377 37.468 −4.589 21.373 1.00 20.00 ATOM 4680 O WAT W 378 45.334 −7.735 21.716 1.00 20.00 ATOM 4681 O WAT W 379 46.136 −5.299 22.588 1.00 20.00 ATOM 4682 O WAT W 380 43.144 −7.232 20.423 1.00 20.00 ATOM 4683 O WAT W 381 42.129 −4.775 20.988 1.00 20.00 ATOM 4684 O WAT W 382 47.659 −14.000 24.499 1.00 20.00 ATOM 4685 O WAT W 383 41.892 −6.834 15.632 1.00 20.00 ATOM 4686 O WAT W 384 42.961 −8.398 13.868 1.00 20.00

[0281] TABLE 2 Composition of defined minimal culture medium for selenium-containing PS. All components were filter- sterilized through 0.22 μm filters, except where indicated. Compound Stock conc. Volume Comments M9 medium^(a) 1 250 ml Autoclaved. MgSO₄ 1 M 250 μl Autoclaved separately from M9 medium to avoid precipitation. D-glucose 4% w/v 25 ml Not autoclaved, since that caused glucose to caramelize (yellow colour); filter sterilized instead. Thiamine 0.5% w/v 25 μl Prepared stock and stored at −20° C.; since repeated cycles of freeze and thaw do not damage it. FeSO₄ 4.2 g/l 250 μl Prepared stock and stored at −20° C., to prevent oxidation. Ampicillin 100 mg/ml 250 μl Filter sterilized and stored as aliquots - cycles of freeze and thaw were avoided. IPTG 70 mg/ml 250 μl L-arginine 2.53% w/v 5 ml Supplemented for AT1371 deficiency; prepared together as single stock. L-histidine 0.31% w/v L-proline 4.6% w/v Adenine 1.35% w/v L-lysine 12.5 g/l 2 ml Cocktail for methionine pathway inhibition; prepared as one stock. Final concentrations were 100 and 50 mg/l respectively. L-phenylalanine 12.5 g/l L-threonine 12.5 g/l L-isoleucine 6.25 g/l L-leucine 6.25 g/l L-valine 6.25 g/l L-seleno-methionine Final conc: 50 mg/l — No need to sterilise, to minimise risk of oxidation. Dissolved in water directly in bottle in which supplied, then added.

[0282] TABLE 3 Crystallographic refinement No. reflexions (test set) 77 294 (4062) Test set is excluded from refinement for cross-validation No. restraints 15 730 Restraints in TNT with a weight assigned No. parameters 20 236 Weight for geom. restraints (TNT) 3 Final model parameters Residues 566 Hetero 1 Tris, 2 ethanediol No. water molecules 622 No. non-hydrogen atoms 5059 Resolution range (Å) 45-1.7 Refinement convergence R_(free) 24.9 R_(factor) calculated using test reflexions R_(factor) 22.6 R_(factor) =Σ_(h)||F_(ohs)|− |F_(calc)||/Σ_(h)|F_(ohs)|, w/o test reflexions. DDQ (score, ranking) UFO 0.71 (bottom 25%) “Unassigned positive Feature left-Over score” DDQ-R 15.2 (bottom 25%) Ratio of Shift and Water peak contributions. Average B-factor, subunit A (Å²) 33.9 subunit B (Å²) 36.4 waters (Å²) 47.8 Wilson distribution B_(factor) (Å²) 28.0 Model quality Ramachandran plot % residues in most favoured region 92.2 % residues in generously-allowed region  7.4 No. residues in disallowed region  0 Rms deviation from ideal Covalent bond lengths (Å)  0.018 (“root mean square”) Bond angles (°)  1.41 Planar groups (Å)  0.007 Procheck criteria % bond lengths outside expected limits  2.6 % bond angles outside expected limits  3.1 % planar groups outside expected limits  1.0 WhatCheck criteria No. unsaturated H-bonds  2 No. residues in unusual environments 14

[0283] TABLE 4 Residues lining the PS binding pockets Val27 Pro28 Thr29 Met30 Gly31 Asn32 Leu33 His34 Asp35 Gly36 His37 Lys39 Leu40 Ser54 Phe56 Asn58 Gln61 Phe62 Tyr71 Phe91 Pro93 Ile98 Leu118 Glu119 His126 Phe127 Val130 Ile133 Val134 Lys136 Leu137 Leu140 Cys147 Phe148 Gly149 Glu150 Lys151 Asp152 Phe153 Gln154 Gln155 Leu156 Ile159 Ile172 Val175 Pro176 Ile177 Met178 Arg179 Leu184 Ala185 Leu186 Ser187 Ser188 Arg189 Asn190 Asp242 Leu251 Leu264 Val265 Ala266 Arg273 Leu274 Ile275 Asp276 Asn277 

What is claimed is:
 1. A crystal of pantothenate synthetase (PS).
 2. A crystal of PS according to claim 1 having unit cell dimensions of a=66.0 Å±5%, b=78.1 Å±5%, c=77.1 Å±5% and β=103.7°±5%.
 3. A crystal of PS having the monoclinic point group
 2. 4. A crystal of PS having the space group P2₁.
 5. A crystal of PS which diffracts X-rays for the determination of atomic coordinates of PS to a resolution of better than 2 Å.
 6. A crystal of PS having the three dimensional atomic coordinates of Table
 1. 7. A method for crystallizing a selenium atom PS derivative which comprises producing PS by recombinant production in a bacterial host in the presence of selenomethionine, recovering a selenium atom PS derivative from the host and growing crystals from the recovered selenium atom PS derivative.
 8. A method for growing a crystal of PS, which method comprises growing the crystal by vapour diffusion from a solution comprising a 1:1 mixture of a reservoir buffer with PS at a concentration of 20 mg/ml, wherein the reservoir buffer contains 4-7 weight % Polyethylene Glycol 4000 and 50 mM Tris/HCl buffer at pH
 8. 9. A method for growing a crystal of PS selenium atom derivative, which method comprises growing the crystal by vapour diffusion from a solution comprising a 1:1 mixture of a reservoir buffer with PS selenium atom derivative at a concentration of 20 mg/ml, wherein the reservoir buffer contains 4-7 weight % Polyethylene Glycol 4000, 2 mM DTT and 50 mM Tris/HCl buffer at pH
 8. 10. A computer-based method of rational drug design which comprises: providing the structure of the PS as defined by the coordinates of Table 1; providing the structure of a candidate modulator molecule; and fitting the structure of the candidate modulator molecule to the structure of the PS of Table
 1. 11. A computer-based method of rational drug design which comprises: providing the coordinates of at least two atoms of the PS of Table 1; providing the structure of a candidate modulator molecule; and fitting the structure of the candidate modulator molecule to the provided coordinates of the PS.
 12. The method of claim 10, wherein at least one of said atoms is provided by a residue selected from the group consisting of Pro28, Met30, Gly31, His34, Asp35, Gly36, His37, Leu40, Asn58, Gln61, Phe62, Tyr71, Arg123, His126, Ile133, Val134, Leu137, Gly149, Lys151, Asp152, Gln155, Val175, Ile177, Met178, Ala185, Leu186, Ser187, Ser188, and Arg189.
 13. A computer-based method of rational drug design which comprises: providing the coordinates of at least a sub-domain of the PS; providing the structure of a candidate modulator molecule; and fitting the structure of the candidate modulator molecule to the coordinates of the PS sub-domain provided.
 14. The method of any one of claims 10, 11 or 13 which further comprises the steps of: obtaining or synthesising the candidate modulator; and contacting the candidate modulator with PS to determine the ability of the candidate modulator to interact with PS.
 15. The method of any one of claims 10, 11 or 13 which further comprises the steps of: obtaining or synthesising said candidate modulator; forming a complex of PS and said candidate modulator; and analysing said complex by X-ray crystallography to determine the ability of said candidate modulator to interact with PS.
 16. A compound having a chemical structure selected using the method of any one of claims 10, 11 or 13, said compound being an inhibitor of PS.
 17. A method of determining three dimensional structures of PS homologues or analogues of unknown structure, the method comprises the steps of: aligning a representation of an amino acid sequence of a PS homologue or analogue of unknown structure with the amino acid sequence of PS to match homologous regions of the amino acid sequences; modelling the structure of the matched homologous regions of the PS homologue or analogue of unknown structure on the structure as defined by Table 1 of the corresponding regions of PS; and determining a conformation for the PS homologue or analogue of unknown structure which substantially preserves the structure of said matched homologous regions.
 18. A chimaeric protein having one or more binding pockets for respective ligands selected from the group consisting of Mg²⁺, ATP, pantoate and β-alanine, the binding pockets providing a plurality of atoms which interact with the respective ligands and which correspond to selected PS atoms in the PS binding pockets for said respective ligands, the relative positions of said plurality of atoms corresponding to the relative positions, as defined by Table 1, of said selected PS atoms.
 19. A method for determining the structure of a protein, which method comprises; providing the co-ordinates of Table 1, and either (a) positioning said co-ordinates in the crystal unit cell of said protein so as to provide a structure for said protein, or (b) assigning NMR spectra peaks of said protein by manipulating said co-ordinates.
 20. A method for determining the structure of a compound bound to PS, said method comprising: providing a crystal of PS; soaking the crystal with the compound to form a complex; and determining the structure of the complex by employing the data of Table
 1. 21. A method for determining the structure of a compound bound to PS, said method comprising: mixing PS with the compound; crystallizing a PS-compound complex; and determining the structure of the complex by reference to the data of Table
 1. 22. A method of assessing the ability of a candidate modulator to interact with PS which comprises: obtaining or synthesising said candidate modulator; forming a crystallised complex of PS and said candidate modulator, said complex diffracting X-rays for the determination of atomic coordinates of said complex to a resolution of better than 2 Å; and analysing said complex by X-ray crystallography to determine the ability of said candidate modulator to interact with PS.
 23. A computer readable medium with at least one of: (a) atomic coordinate data according to Table 1 recorded thereon, said data defining the three-dimensional structure of PS, at least one sub-domain of the three-dimensional structure of PS, or the coordinates of at least two atoms of PS; (b) structure factor data for PS recorded thereon, the structure factor data being derivable from the atomic coordinate data of Table 1; (c) atomic coordinate data of a target PS homologue or analogue generated by homology modelling of the target based on the data of Table 1; (d) atomic coordinate data of a protein generated by interpreting X-ray crystallographic data or NMR data by reference to the data of Table 1; and (e) structure factor data derivable from the atomic coordinate data of (c) or (d).
 24. A computer readable medium according to claim 23, wherein said atomic coordinate data is for at least one of the atoms provided by a residue selected from the group consisting of Pro28, Met30, Gly31, His34, Asp35, Gly36, His37, Leu40, Asn58, Gln61, Phe62, Tyr71, Arg123, His126, Ile133, Val134, Leu137, Gly149, Lys151, Asp152, Gln155, Val175, Ile177, Met178, Ala185, Leu186, Ser187, Ser188, and Arg189.
 25. A computer system, intended to generate structures and/or perform rational drug design for PS, PS homologues or analogues, complexes of PS with a potential modulator, or complexes of PS homologues or analogues with potential modulators, the system containing computer-readable data comprising at least one of: (a) atomic coordinate data according to Table 1, said data defining the three-dimensional structure of PS, at least one sub-domain of the three-dimensional structure of PS, or the coordinates of at least two atoms of PS; (b) structure factor data for PS, said structure factor data being derivable from the atomic coordinate data of Table 1; (c) atomic coordinate data of a target PS homologue or analogue generated by homology modelling of the target based on the data of Table 1; (d) atomic coordinate data of a protein generated by interpreting X-ray crystallographic data or NMR data by reference to the data of Table 1; and (e) structure factor data derivable from the atomic coordinate data of (c) or (d).
 26. A computer system according to claim 25 containing atomic coordinate data according to Table 1, wherein said atomic coordinate data is for at least one of the atoms provided by a residue selected from the group consisting of Pro28, Met30, Gly31, His34, Asp35, Gly36, His37, Leu40, Asn58, Gln61, Phe62, Tyr71, Arg123, His126, Ile133, Val134, Leu137, Gly149, Lys151, Asp152, Gln155, Val175, Ile177, Met178, Ala185, Leu186, Ser187, Ser188, and Arg189.
 27. A computer system according to claim 25 comprising: (i) a computer-readable data storage medium comprising data storage material encoded with said computer-readable data; (ii) a working memory for storing instructions for processing said computer-readable data; and (iii) a central-processing unit coupled to said working memory and to said computer-readable data storage medium for processing said computer-readable data and thereby generating structures and/or performing rational drug design.
 28. A computer system according to claim 27 further comprising a display coupled to said central-processing unit for displaying said structures.
 29. A method of providing data for generating structures and/or performing rational drug design for PS, PS homologues or analogues, complexes of PS with a potential modulator, or complexes of PS homologues or analogues with potential modulators, the method comprising: (i) establishing communication with a remote device containing computer-readable data comprising at least one of: (a) atomic coordinate data according to Table 1, said data defining the three-dimensional structure of PS, at least one sub-domain of the three-dimensional structure of PS, or the coordinates of at least two atoms of PS; (b) structure factor data for PS, said structure factor data being derivable from the atomic coordinate data of Table 1; (c) atomic coordinate data of a target PS homologue or analogue generated by homology modelling of the target based on the data of Table 1; (d) atomic coordinate data of a protein generated by interpreting X-ray crystallographic data or NMR data by reference to the data of Table 1; and (e) structure factor data derivable from the atomic coordinate data of (c) or (d); and (ii) receiving said computer-readable data from said remote device. 